National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.9.a.

Energy differences between B3LYP/6-31G* using fine and ultrafine grids

Energies in Hartrees. Sorted by energy difference.
Energy differences whose absolute value is greater than 1 microhartrees are shown.
Species Name Energy (hartree)
Fine Grid Ultrafine Grid Difference
HBS hydrogen boron sulfide -423.653930 -421.551287 -2.102643
Cl Chlorine atom -459.477193 -460.136242 0.659049
F Fluorine atom -99.401809 -99.715535 0.313726
C Carbon atom -37.690253 -37.846280 0.156027
B2 Boron diatomic -49.373253 -49.408477 0.035224
NaO sodium monoxide -237.420118 -237.432368 0.012250
LiO lithium oxide -82.669278 -82.681270 0.011992
C10H16 adamantane -390.726007 -390.725385 -0.000622
CuF2 Copper difluoride -1839.966986 -1839.967409 0.000423
ZnF2 Zinc difluoride -1978.850463 -1978.850737 0.000273
C3H6S Thietane -516.095795 -516.096060 0.000265
TiF4 Titanium tetrafluoride -1249.082199 -1249.081995 -0.000204
NeH neon hydrogen -129.394890 -129.394704 -0.000186
CH3CO+ acetyl cation -152.923370 -152.923535 0.000165
ScF Scandium monofluoride -860.523226 -860.523387 0.000161
Ga2H6 digallane -3849.428720 -3849.428570 -0.000150
PF6- Hexafluorophosphate ion -940.643173 -940.643319 0.000146
F2- flourine diatomic anion -199.568927 -199.569065 0.000138
SeF Selenium monofluoride -2499.152597 -2499.152473 -0.000124
SeF6 Selenium hexafluoride -2998.331260 -2998.331382 0.000122
AsF Arsenic monofluoride -2333.555854 -2333.555734 -0.000120
Ga2 Gallium diatomic -3845.817272 -3845.817152 -0.000120
AsF Arsenic monofluoride -2333.508656 -2333.508537 -0.000119
C6H6 Hexa-1,5-diene-3-yne -232.143090 -232.142976 -0.000113
BrO Bromine monoxide -2646.810716 -2646.810829 0.000113
Ne2+ Neon dimer cation -257.116458 -257.116569 0.000111
GeF Germanium monofluoride -2174.809164 -2174.809054 -0.000110
C5H12 Propane, 2,2-dimethyl- -197.773090 -197.772982 -0.000108
GaCl Gallium monochloride -2383.189310 -2383.189203 -0.000107
F3- trifluoride anion -299.348164 -299.348269 0.000105
TiCl Titanium Monochloride -1309.573797 -1309.573901 0.000104
ClF5 chlorinepentafluoride -958.983562 -958.983664 0.000102
HOBr+ Hypobromous acid cation -2647.082168 -2647.082264 0.000096
PF6 Hexafluorophosphate neutral -940.394422 -940.394511 0.000089
BrF+ bromine fluoride cation -2671.043355 -2671.043267 -0.000087
K2 Potassium dimer -1199.799002 -1199.798915 -0.000087
Ar2+ Argon dimer cation -1054.521070 -1054.521155 0.000085
C6H4 (E)-Hexa-1,5-diyne-3-ene -230.881321 -230.881405 0.000084
GaF Gallium monofluoride -2022.822008 -2022.821924 -0.000084
ZnCl2 Zinc dichloride -2699.613666 -2699.613584 -0.000082
CCl4 Carbon tetrachloride -1878.854167 -1878.854249 0.000082
GaAs Gallium arsenide -4156.604697 -4156.604616 -0.000082
GaAs Gallium arsenide -4156.645797 -4156.645715 -0.000082
GeF2 Germanium difluoride -2274.741209 -2274.741290 0.000081
C8H8 cubane -309.460466 -309.460385 -0.000081
(CH3)3CC(CH3)3 tetramethylbutane -315.700980 -315.700900 -0.000079
SF5 Sulfur pentafluoride -897.239015 -897.239094 0.000078
KrF2 Krypton difluoride -2950.546614 -2950.546536 -0.000078
KH+ Potassium hydrogen cation -600.227148 -600.227071 -0.000077
GaH3 Gallium trihydride -1924.692330 -1924.692253 -0.000077
As4 Arsenic tetramer -8935.151085 -8935.151009 -0.000076
SF5Cl sulfur chloropentafluoride -1357.446887 -1357.446962 0.000075
SeO- selenium monoxide anion -2474.561752 -2474.561826 0.000074
BrOCl BrOCl -3107.000222 -3107.000296 0.000074
CBrClF2 Methane, bromochlorodifluoro- -3269.666962 -3269.667035 0.000073
C7H12 Norbornane -273.968491 -273.968419 -0.000071
ClF Chlorine monofluoride -559.942766 -559.942696 -0.000070
NBr nitrogen monobromide -2626.333803 -2626.333872 0.000069
KO+ Potassium monoxide cation -674.795275 -674.795207 -0.000069
GaP Gallium monophosphide -2264.213096 -2264.213027 -0.000069
SF6 Sulfur Hexafluoride -997.106744 -997.106812 0.000068
Ge2 Germanium dimer -4149.908983 -4149.908917 -0.000066
GaH Gallium monohydride -1923.488972 -1923.488907 -0.000065
GaP Gallium monophosphide -2264.181609 -2264.181545 -0.000064
BGa Boron Gallium -1947.606078 -1947.606015 -0.000064
AlGa Aluminum Gallium -2165.301008 -2165.300945 -0.000063
Ga+ Gallium atom cation -1922.658760 -1922.658697 -0.000062
Ga- Gallium atom anion -1922.876667 -1922.876604 -0.000062
Ga Gallium atom -1922.879786 -1922.879724 -0.000062
NaF sodium fluoride -262.157399 -262.157461 0.000062
ClF3 Chlorine trifluoride -759.465379 -759.465317 -0.000062
AlGa Aluminum Gallium -2165.286142 -2165.286080 -0.000062
GaN Gallium mononitride -1977.498006 -1977.497944 -0.000061
AsF5 Arsenic pentafluoride -2733.022869 -2733.022808 -0.000061
CHBrF2 Methane, bromodifluoro- -2810.078573 -2810.078633 0.000060
GaF3 Gallium trifluoride -2222.569349 -2222.569289 -0.000060
Ge2 Germanium dimer -4149.882802 -4149.882742 -0.000060
CFBr3 fluorotribromomethane -7853.032434 -7853.032495 0.000060
ZnCl Zinc monochloride -2239.316209 -2239.316149 -0.000060
CF3Br Bromotrifluoromethane -2909.323607 -2909.323667 0.000060
GaH+ Gallium monohydride cation -1923.176800 -1923.176741 -0.000059
NaO- sodium oxide anion -237.426945 -237.427002 0.000057
KH Potassium hydride -600.455300 -600.455243 -0.000057
GeH3 Germyl radical -2076.719840 -2076.719783 -0.000056
AlF Aluminum monofluoride -342.334211 -342.334155 -0.000056
Si(CH3)4 tetramethylsilane -449.191778 -449.191724 -0.000055
GeH3CH3 methyl germane -2116.691102 -2116.691048 -0.000054
C10H22 Decane -394.340389 -394.340336 -0.000053
GaF+ Gallium monofluoride cation -2022.439272 -2022.439219 -0.000053
CHClBr2 Methane, dibromochloro- -5642.296851 -5642.296904 0.000053
SF2- sulfur difluoride anion -597.831365 -597.831313 -0.000052
ZnS Zinc sulfide -2177.260836 -2177.260784 -0.000052
GeCl Germanium monochloride -2535.178155 -2535.178103 -0.000052
C4F6 perfluorobutadiene -751.358946 -751.358895 -0.000051
S8 Octasulfur -3185.550545 -3185.550494 -0.000051
SF+ sulfur monofluoride cation -497.520440 -497.520491 0.000051
S2Cl2 Disulfur dichloride -1716.758923 -1716.758872 -0.000051
GeS2 Germanium disulfide -2871.407282 -2871.407233 -0.000050
NaOCH3 Sodium methoxide -277.420359 -277.420408 0.000049
C8H14 Bicyclo[2.2.2]octane -313.289955 -313.289906 -0.000049
As2 Arsenic diatomic -4467.518438 -4467.518389 -0.000049
AsH2+ Arsenic dihydride cation -2234.561653 -2234.561604 -0.000049
GaN Gallium mononitride -1977.545347 -1977.545299 -0.000048
Ar2 Argon dimer -1055.034288 -1055.034240 -0.000048
NF3 Nitrogen trifluoride -354.071263 -354.071311 0.000048
C5H12S Propane, 2-methyl-2-(methylthio)- -595.955941 -595.955893 -0.000048
C2F6 hexafluoroethane -675.254865 -675.254913 0.000048
C6H12N2 Triethylenediamine -345.329814 -345.329766 -0.000047
KCl Potassium Chloride -1060.172006 -1060.171959 -0.000047
ScF3 Scandium trifluoride -1060.446609 -1060.446562 -0.000047
N2F2 (Z)-Difluorodiazene -309.012460 -309.012413 -0.000047
C9H20 Nonane -355.026674 -355.026628 -0.000046
GaO Gallium monoxide -1998.096686 -1998.096640 -0.000046
CF3- Trifluoromethyl anion -337.572503 -337.572549 0.000046
ZnCH2 Zinc methylene -1818.293819 -1818.293774 -0.000045
C24H12 Coronene -921.897888 -921.897842 -0.000045
NaK+ Sodium Potassium dimer cation -762.024210 -762.024165 -0.000045
C4H8O Furan, tetrahydro- -232.449492 -232.449446 -0.000045
LiK Lithium Potassium -607.405451 -607.405406 -0.000045
C6H12O6 Inositol -687.118267 -687.118312 0.000045
Zn(CH3)2 dimethyl zinc -1858.938499 -1858.938454 -0.000045
S2- sulfur dimer anion -796.416207 -796.416251 0.000044
BrOBr Bromine oxide -5218.522488 -5218.522532 0.000044
C5H12S Propane, 2-(ethylthio)- -595.955802 -595.955758 -0.000044
K- Potassium atom anion -599.907029 -599.906985 -0.000044
C6H12 (1r,3r)-1,3-dimethylcyclobutane -235.845500 -235.845456 -0.000044
K+ Potassium atom cation -599.724989 -599.724945 -0.000044
GaCl+ Gallium monochloride cation -2382.825020 -2382.824977 -0.000044
SCl+ sulfur monochloride cation -857.934342 -857.934385 0.000044
Cu+ Copper atom cation -1639.860921 -1639.860877 -0.000044
GeCl4 Germanium Tetrachloride -3915.937067 -3915.937023 -0.000043
GeF4 Germanium tetrafluoride -2474.497105 -2474.497062 -0.000043
NaK Sodium Potassium -762.193156 -762.193113 -0.000043
GeC Germanium monocarbide -2112.840708 -2112.840665 -0.000043
C5H11Cl Pentane, 1-chloro- -657.367678 -657.367636 -0.000043
NC4H12+ tetramethyl ammonium cation -214.165220 -214.165178 -0.000042
SCl+ sulfur monochloride cation -857.981020 -857.981062 0.000042
CBr2F2 Methane, dibromodifluoro- -5381.175349 -5381.175391 0.000042
C5H8O Cyclopentanone -270.572862 -270.572820 -0.000042
F2 Fluorine diatomic -199.498294 -199.498252 -0.000042
KO Potassium monoxide -675.029539 -675.029581 0.000042
GeS Germanium monosulfide -2473.206418 -2473.206376 -0.000042
SF- sulfur monofluoride anion -498.011920 -498.011878 -0.000042
ZnH2 Zinc hydride -1780.268625 -1780.268583 -0.000041
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane -1395.944383 -1395.944424 0.000041
CF3Cl Methane, chlorotrifluoro- -797.816720 -797.816761 0.000041
PF+ phosphorus monofluoride cation -440.791336 -440.791376 0.000041
B4H10 Tetraborane(10) -105.388820 -105.388780 -0.000040
Cl2+ chlorine diatomic cation -919.926599 -919.926639 0.000040
C6H12N2 Triethylenediamine -345.329805 -345.329765 -0.000040
CF3CF2Cl pentafluorochloroethane -1035.599325 -1035.599364 0.000040
ClONO2 Chlorine nitrate -740.409432 -740.409471 0.000039
SiF2 Silicon difluoride -489.258580 -489.258541 -0.000039
AsF3 Arsenic trifluoride -2533.351854 -2533.351814 -0.000039
ZnCH2 Zinc methylene -1818.306436 -1818.306396 -0.000039
ZnCN Zinc monocyanide -1871.912757 -1871.912718 -0.000039
C8H18 Octane -315.712946 -315.712908 -0.000038
ClO Monochlorine monoxide -535.292230 -535.292268 0.000038
C14H10 Anthracene -539.530523 -539.530486 -0.000038
CSe2 Carbon diselenide -4836.845638 -4836.845600 -0.000038
C9H8 spiro[4.4]nona-1,3,6,8-tetraene -347.684680 -347.684718 0.000038
SCl sulfur monochloride -858.337560 -858.337598 0.000038
NF2+ Difluoroamino cation -253.837037 -253.837074 0.000038
GeF+ Germanium monofluoride cation -2174.536837 -2174.536800 -0.000037
Mg Magnesium atom -200.079396 -200.079359 -0.000037
SF2 sulfur difluoride -597.798134 -597.798097 -0.000037
C7H14 cycloheptane -275.183463 -275.183500 0.000037
AsH3 Arsine -2235.537479 -2235.537444 -0.000036
Ge Germanium atom -2074.894259 -2074.894223 -0.000036
Ge+ Germanium cation -2074.604051 -2074.604016 -0.000036
Ge- Germanium anion -2074.925494 -2074.925459 -0.000036
Ne2 Neon dimer -257.789765 -257.789730 -0.000036
S2F2 Thio-thionyl fluoride -996.002215 -996.002180 -0.000035
GeH2- germylene anion -2076.148559 -2076.148524 -0.000035
ZnH Zinc monohydride -1779.636268 -1779.636233 -0.000035
C5H10S Thiophene, tetrahydro-2-methyl- -594.752329 -594.752294 -0.000035
GeH3+ germyl cation -2076.424493 -2076.424458 -0.000035
CHF3 Methane, trifluoro- -338.225922 -338.225957 0.000035
MgF+ magnesium fluoride cation -299.665082 -299.665117 0.000035
FO- flourine oxide anion -174.905374 -174.905340 -0.000035
ZnCH3 Zinc monomethyl -1818.974290 -1818.974256 -0.000034
NF3- Nitrogen trifluoride anion -354.078409 -354.078444 0.000034
C5H12S 1-Pentanethiol -595.954241 -595.954207 -0.000034
CHFClBr fluorochlorobromomethane -3170.430347 -3170.430380 0.000033
F3NO Nitrogen trifluoride oxide -429.246725 -429.246758 0.000033
ClFO3 Perchloryl fluoride -785.311760 -785.311793 0.000033
GeH2 germylene -2076.119921 -2076.119888 -0.000033
GaCl3 Gallium trichloride -3303.681327 -3303.681295 -0.000032
CH3CBr3 1,1,1-tribromoethane -7793.129082 -7793.129114 0.000032
C5H9N 1,2,3,6-Tetrahydropyridine -250.670863 -250.670831 -0.000032
CF3CN Acetonitrile, trifluoro- -430.446509 -430.446541 0.000032
B2F4 Diboron tetrafluoride -449.293441 -449.293473 0.000032
PO4--- phosphate -641.812387 -641.812356 -0.000032
Cl2- chlorine diatomic anion -920.451905 -920.451937 0.000032
KBr Potassium Bromide -3171.687330 -3171.687299 -0.000031
C8H16 cyclooctane -314.490384 -314.490353 -0.000031
LiF lithium fluoride -107.417600 -107.417631 0.000031
NaCl- sodium chloride anion -622.588475 -622.588444 -0.000031
CF3 Trifluoromethyl radical -337.550995 -337.551026 0.000031
GeCl2 Germanium dichloride -2995.462621 -2995.462591 -0.000030
H2Ar H2 Ar dimer -528.692674 -528.692644 -0.000030
C6H14 Butane, 2,2-dimethyl- -237.083702 -237.083672 -0.000030
SeO+ selenium monoxide cation -2474.162299 -2474.162329 0.000030
COHBr COHBr -2685.623895 -2685.623925 0.000030
C5H12O 2-Butanol, 3-methyl- -272.979782 -272.979752 -0.000030
C5H12S 2-Butanethiol, 3-methyl- -595.952788 -595.952758 -0.000030
FClO chlorosyl fluoride -635.049207 -635.049237 0.000030
SiF+ silicon monofluoride cation -389.034752 -389.034781 0.000030
CCl3+ Trichloromethyl cation -1418.325609 -1418.325580 -0.000029
AsO2 Aresenic dioxide -2384.122981 -2384.122952 -0.000029
ClNO2 Nitryl chloride -665.261237 -665.261266 0.000029
BrONO2 Bromine nitrate -2851.932136 -2851.932165 0.000029
BBr3 Boron tribromide -7740.076454 -7740.076483 0.000029
KCN Potassium cyanide -692.750272 -692.750301 0.000029
C12H8 biphenylene -462.032000 -462.031972 -0.000029
BCl3 Borane, trichloro- -1405.562669 -1405.562640 -0.000028
SF5+ pentafluoro sulfur cation -896.874867 -896.874839 -0.000028
CH3CF3 Ethane, 1,1,1-trifluoro- -377.554903 -377.554931 0.000028
SeO Selenium monoxide -2474.491301 -2474.491329 0.000028
SeO3 selenium trioxide -2624.881106 -2624.881134 0.000028
Cl3- trichloride anion -1380.663168 -1380.663140 -0.000028
HS2 Thiosulfeno radical -796.954882 -796.954909 0.000028
CH3CHBrCH3 i-propyl bromide -2690.252860 -2690.252887 0.000027
CuH Copper monohydride -1640.775084 -1640.775056 -0.000027
PCl phosphorus chloride -801.464897 -801.464924 0.000027
Cu- Copper atom anion -1640.127090 -1640.127063 -0.000027
AsH Arsenic monohydride -2234.239648 -2234.239621 -0.000027
GeO+ Germanium monoxide cation -2149.798620 -2149.798593 -0.000027
BF4- tetrafluoroboron anion -424.499098 -424.499071 -0.000027
NBr3 Nitrogen Tribromide -7769.760979 -7769.761007 0.000027
AsH Arsenic monohydride -2234.290511 -2234.290484 -0.000027
BF3+ boron trifluoride cation -324.010490 -324.010517 0.000027
HOCl hypochlorous acid -535.943574 -535.943547 -0.000027
DOCl Hypochlorous acid-d -535.943574 -535.943547 -0.000027
AsH+ Arsenic monohydride cation -2233.934920 -2233.934893 -0.000027
C16H10 Pyrene -615.773134 -615.773108 -0.000026
MgOH magnesium hydroxide -275.908735 -275.908762 0.000026
GeH+ Germaniun monohyrdide cation -2075.217103 -2075.217077 -0.000026
AsCl3 Arsenous trichloride -3614.435792 -3614.435766 -0.000026
SiF4 Silicon tetrafluoride -689.108562 -689.108536 -0.000026
Cl2CS Thiophosgene -1356.657749 -1356.657775 0.000026
PF3CH2 phosphorane, trifluoromethylene- -680.213786 -680.213760 -0.000026
NF2 Difluoroamino radical -254.262472 -254.262498 0.000026
PCl+ phosphorus monochloride cation -801.167080 -801.167106 0.000026
CH3CN- acetonitrile anion -132.634069 -132.634095 0.000026
NF3H+ protonated nitrogen trifluoride -354.301277 -354.301303 0.000026
CH5N3S Hydrazinecarbothioamide -603.535695 -603.535721 0.000026
NH2Cl chloramine -516.103433 -516.103459 0.000026
Li2O+ dilithium oxide cation -90.080492 -90.080517 0.000026
C4H6(CH3)2 dimethylcyclobutane -235.845322 -235.845296 -0.000026
CF2 Difluoromethylene -237.689754 -237.689779 0.000026
MgF2 Magnesium fluoride -399.890114 -399.890139 0.000025
C6H12 2,3-dimethyl-but-2-ene -235.856695 -235.856670 -0.000025
PF5 Phosphorus pentafluoride -840.676371 -840.676346 -0.000025
CH3CCl2CH3 Propane, 2,2-dichloro- -1038.334484 -1038.334460 -0.000025
ClNO Nitrosyl chloride -590.085233 -590.085208 -0.000025
C10H8 Azulene -385.838160 -385.838184 0.000025
NF3+ Nitrogen trifluoride cation -353.625955 -353.625979 0.000024
SO4-- sulfate -698.932024 -698.931999 -0.000024
C4H6S Thiophene, 2,5-dihydro- -554.204319 -554.204343 0.000024
S2 Sulfur diatomic -796.362866 -796.362890 0.000024
C6H4F2 orthodifluorobenzene -430.708689 -430.708665 -0.000024
ZnF Zinc monofluoride -1878.933437 -1878.933461 0.000024
C2H5SC2H5 Diethyl sulfide -556.642533 -556.642557 0.000024
SiF3 Silicon trifluoride radical -589.136788 -589.136764 -0.000024
S2 Sulfur diatomic -796.325974 -796.325998 0.000023
SOF4 Sulfur tetrafluoride oxide -872.641589 -872.641566 -0.000023
S3 Sulfur trimer -1194.542673 -1194.542649 -0.000023
GeH germylidene -2075.503735 -2075.503712 -0.000023
GeH4 Germane -2077.361094 -2077.361071 -0.000023
C10H8 naphthalene -385.892730 -385.892707 -0.000023
CH3CF2Cl 1-Chloro-1,1-Difluoroethane -737.899198 -737.899221 0.000023
SeS- selenium monosulfide anion -2797.613671 -2797.613694 0.000023
S3- Sulfur trimer anion -1194.635734 -1194.635711 -0.000023
BF3- Borane, trifluoro- anion -324.488798 -324.488820 0.000023
C4H11NO Diethylhydroxylamine -288.962560 -288.962538 -0.000023
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- -1077.651772 -1077.651750 -0.000022
COBr2 Carbonic dibromide -5256.732497 -5256.732519 0.000022
MgF- magnesium fluoride anion -299.998843 -299.998821 -0.000022
SiCl2 Dichlorosilylene -1209.950384 -1209.950406 0.000022
C4H9N Pyrrolidine -212.581750 -212.581728 -0.000022
C5H12O 2-Pentanol -272.979624 -272.979603 -0.000021
SO- sulfur monoxide anion -473.371937 -473.371958 0.000021
PF phosphorus monofluoride -441.092434 -441.092455 0.000021
C2F4 Tetrafluoroethylene -475.499596 -475.499617 0.000021
MgO magnesium oxide -275.216197 -275.216218 0.000021
C3H8O2 Methane, dimethoxy- -269.552283 -269.552262 -0.000021
AsP Arsenic monophosphide -2575.101983 -2575.101963 -0.000021
Kr Krypton atom -2751.078602 -2751.078622 0.000021
Mg(OH)2 Magnesium dihydroxide -351.794947 -351.794968 0.000021
ClO- chlorine monoxide anion -535.340889 -535.340909 0.000020
BF3 Borane, trifluoro- -324.553220 -324.553240 0.000020
F2SO Thionyl Fluoride -673.044121 -673.044101 -0.000020
CH2ClCHClCH3 Propane, 1,2-dichloro- -1038.336373 -1038.336353 -0.000020
PBr3 Phosphorus tribromide -8056.540480 -8056.540500 0.000020
C4H8O2 1,4-Dioxane -307.658240 -307.658260 0.000020
N2O4 Dinitrogen tetroxide -410.168259 -410.168239 -0.000020
CH3C(NH2)HCH2CH3 2-Butanamine -213.800138 -213.800158 0.000020
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene -1196.224311 -1196.224330 0.000019
CHBrCl2 Methane, bromodichloro- -3530.787781 -3530.787801 0.000019
OClO+ Chlorine dioxide cation -610.020044 -610.020063 0.000019
ScO Scandium monoxide -835.897950 -835.897930 -0.000019
C6H14 Pentane, 2-methyl- -237.084759 -237.084740 -0.000019
HCONH2CN2H4 formamide aminomethanimine dimer -319.915450 -319.915431 -0.000019
NaCl Sodium Chloride -622.560317 -622.560298 -0.000019
CHCl2CHO dichloroacetaldehyde -1073.006530 -1073.006511 -0.000019
C6H12 Cyclohexane -235.880436 -235.880455 0.000019
PF3 Phosphorus trifluoride -640.956458 -640.956440 -0.000019
NH3BF3 Amminetrifluoroboron -381.136503 -381.136522 0.000019
SO2Cl2 Sulfuryl chloride -1468.941981 -1468.941999 0.000019
CHOCH(CH3)CH3 Propanal, 2-methyl- -232.458088 -232.458069 -0.000019
CH2BrF Methane, bromofluoro- -2710.839096 -2710.839115 0.000019
CH2CCl2 Ethene, 1,1-dichloro- -997.775291 -997.775310 0.000019
C6H14 Hexane -237.085499 -237.085480 -0.000019
TiO Titanium monoxide -924.614503 -924.614484 -0.000019
CH3CCCH3 2-Butyne -155.978958 -155.978977 0.000019
CH3COCl Acetyl Chloride -613.445898 -613.445917 0.000019
CS2- Carbon disulfide anion -834.494890 -834.494871 -0.000019
C5H12 Pentane -197.771782 -197.771763 -0.000019
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- -3246.503237 -3246.503255 0.000018
C(NH2)H2CH2CH2CH3 1-Butanamine -213.798213 -213.798195 -0.000018
MgCl- magnesium monochloride anion -660.382966 -660.382948 -0.000018
ClO3- chlorate anion -685.641220 -685.641238 0.000018
COFCl Carbonic chloride fluoride -673.360435 -673.360453 0.000018
FO Oxygen monofluoride -174.869561 -174.869580 0.000018
CF4 Carbon tetrafluoride -437.476291 -437.476273 -0.000018
CH3CCl3 Ethane, 1,1,1-trichloro- -1458.599021 -1458.599003 -0.000018
PF- phosphorus monofluoride anion -441.146443 -441.146425 -0.000018
CH2CF2 Ethene, 1,1-difluoro- -277.058678 -277.058696 0.000018
OBrO OBrO -2721.938105 -2721.938087 -0.000018
CCl2- dichloromethylene anion -958.438300 -958.438318 0.000018
Ar Argon atom -527.517142 -527.517124 -0.000018
C5H10S 3-Ethylthio-1-propene -594.716149 -594.716131 -0.000018
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- -618.059615 -618.059598 -0.000018
SO3 Sulfur trioxide -623.759192 -623.759210 0.000018
C5H10O 2-Butanone, 3-methyl- -271.781283 -271.781300 0.000018
CHClCHCl Ethene, 1,2-dichloro-, (E)- -997.778379 -997.778396 0.000018
NF nitrogen fluoride -154.435907 -154.435924 0.000017
CHF2Cl difluorochloromethane -698.572028 -698.572045 0.000017
C5H12S Ethyl propyl sulfide -595.956277 -595.956295 0.000017
CF2Cl2 difluorodichloromethane -1158.159242 -1158.159260 0.000017
C4H6OS Dihydro-2-(3H)-thiophenone -629.460878 -629.460861 -0.000017
NaCN Sodium Cyanide -255.145628 -255.145646 0.000017
NH2CSNH2 Thiourea -548.215629 -548.215646 0.000017
C6H12 hex-1-ene -235.848681 -235.848698 0.000017
C2Cl4 Tetrachloroethylene -1916.949404 -1916.949421 0.000017
FNO Nitrosyl fluoride -229.702511 -229.702528 0.000017
NF3- Nitrogen trifluoride anion -354.061683 -354.061666 -0.000017
AlFCl2 Aluminum dichloride fluoride -1262.880797 -1262.880780 -0.000017
C5H12S 2-Butanethiol, 2-methyl- -595.954027 -595.954043 0.000017
C5H8 Bicyclo[2.1.0]pentane -195.280246 -195.280229 -0.000017
SiF- silicon monofluoride anion -389.315260 -389.315244 -0.000017
C6H10 Cyclopentene, 4-methyl- -234.642063 -234.642046 -0.000017
C4H10OS Diethyl sulfoxide -631.816375 -631.816359 -0.000017
GeO Germanium monoxide -2150.202063 -2150.202047 -0.000017
CH2ClCHCHCH3 2-Butene, 1-chloro- -616.819196 -616.819179 -0.000016
C5H10S 2H-Thiopyran, tetrahydro- -594.752989 -594.753006 0.000016
AsCl Arsenic monochloride -2693.932534 -2693.932518 -0.000016
C4H8 methylcyclopropane -157.212032 -157.212016 -0.000016
P(CH3)3 trimethylphosphine -461.098431 -461.098414 -0.000016
C3H3N3O3 cyanuric acid -506.127071 -506.127087 0.000016
CH3CHClCH3 Propane, 2-chloro- -578.743621 -578.743604 -0.000016
C12H10N2 azobenzene -572.762019 -572.762003 -0.000016
As+ Arsenic cation -2233.317048 -2233.317032 -0.000016
CF3+ Trifluoromethyl cation -337.226278 -337.226294 0.000016
H2Br+ protonated hydrogen bromide -2572.532078 -2572.532095 0.000016
AsN Arsenic mononitride -2288.444551 -2288.444535 -0.000016
BrO- Bromine monoxide anion -2646.863022 -2646.863038 0.000016
C2H2O4 Oxalic Acid -378.319471 -378.319487 0.000016
SCl- sulfur monochloride anion -858.421770 -858.421754 -0.000016
VO Vanadium monoxide -1019.121014 -1019.120998 -0.000016
C3H5ClO2 Carbonochloridic acid, ethyl ester -727.977305 -727.977289 -0.000016
ClO+ chlorine monoxide cation -534.893975 -534.893991 0.000016
CH3COF Acetyl fluoride -253.092204 -253.092219 0.000016
C5H10 Cyclopropane, 1,1-dimethyl- -196.528817 -196.528801 -0.000016
NF nitrogen fluoride -154.362056 -154.362072 0.000016
C6H10 Cyclopentene, 1-methyl- -234.648126 -234.648142 0.000016
C3H4S3 1,3-Dithiolane-2-thione -1311.291417 -1311.291432 0.000015
C4H4N2 Pyrazine -264.317235 -264.317220 -0.000015
CHF2 difluoromethyl radical -238.305468 -238.305484 0.000015
C12H10 Heptalene -463.210986 -463.210970 -0.000015
S2+ sulfur dimer cation -796.007361 -796.007376 0.000015
Ca2 Calcium dimer -1355.075257 -1355.075272 0.000015
ONONO Nitrosyl nitrite -334.971960 -334.971945 -0.000015
C6H5CHCH2 Styrene -309.648272 -309.648256 -0.000015
C6H8 3-Methylenecyclopentene -233.418239 -233.418224 -0.000015
C4H6N+ pyrrole, protonated -210.483736 -210.483751 0.000015
C5H12 Butane, 2-methyl- -197.771116 -197.771131 0.000015
C6H8 (Z)-hexa-1,3,5-triene -233.395507 -233.395521 0.000015
SCl2 Sulfur dichloride -1318.554958 -1318.554973 0.000015
CH2BrCH2Br Ethane, 1,2-dibromo- -5222.037782 -5222.037797 0.000015
Na2O disodium monoxide -399.787900 -399.787914 0.000015
C4H9N Cyclobutylamine -212.556926 -212.556911 -0.000015
CH3CHFCl Ethane, 1-chloro-1-fluoro- -638.656600 -638.656585 -0.000015
C6H5NO2 Nitrobenzene -436.750585 -436.750570 -0.000015
PS- phosphorus monosulfide anion -739.570222 -739.570237 0.000015
C3H8O2S (Methylsulphonyl)ethane -667.716485 -667.716471 -0.000014
CH3SCH3 Dimethyl sulfide -478.013808 -478.013823 0.000014
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- -1234.888925 -1234.888940 0.000014
Se2+ selenium dimer cation -4798.428144 -4798.428130 -0.000014
C8H6 benzocyclobutadiene -308.360334 -308.360320 -0.000014
CH3NHNHCH3 dimethyl hydrazine -190.477325 -190.477339 0.000014
Br- Bromine atom anion -2571.761339 -2571.761353 0.000014
C6H5CHO benzaldehyde -345.573456 -345.573442 -0.000014
CHBr bromomethylene -2610.269035 -2610.269049 0.000014
SO3+ Sulfur trioxide cation -623.297856 -623.297870 0.000014
NH(C2H5)2 diethylamine -213.796120 -213.796106 -0.000014
CFCl3 Trichloromonofluoromethane -1518.504917 -1518.504903 -0.000014
CCl3CHO trichloroacetaldehyde -1532.586713 -1532.586699 -0.000014
Si2H6 disilane -582.582745 -582.582731 -0.000014
SiCl+ silicon monochloride cation -749.386250 -749.386264 0.000014
LiO- lithium oxide anion -82.688210 -82.688224 0.000014
C4H8S Thiophene, tetrahydro- -555.436600 -555.436586 -0.000013
HO2CCHNH2CH2OH Serine -398.945684 -398.945697 0.000013
ClO+ chlorine monoxide cation -534.836828 -534.836842 0.000013
CH2ClBr Methane, bromochloro- -3071.204473 -3071.204487 0.000013
CH3CH2O Ethoxy radical -154.370473 -154.370487 0.000013
SiF silicon monofluoride -389.304216 -389.304229 0.000013
BHCl2 Borane, dichloro- -945.920209 -945.920195 -0.000013
C5H6N+ Pyridinium -248.656978 -248.656965 -0.000013
C4H8O2 Ethene, 1,1-dimethoxy- -307.641648 -307.641635 -0.000013
C6H10 2,4-Hexadiene, (E,Z)- -234.629752 -234.629739 -0.000013
C4H10O2 1,1-Dimethoxyethane -308.862229 -308.862242 0.000013
C5H8O Furan, 2,3-dihydro-5-methyl- -270.546321 -270.546308 -0.000013
ClOF Chlorine hypofluorite -635.063587 -635.063600 0.000013
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- -213.797622 -213.797635 0.000013
HCO3- bicarbonate anion -264.425677 -264.425690 0.000013
C5H10S Thiophene, tetrahydro-3-methyl- -594.750059 -594.750071 0.000013
C4H8Cl2 Butane, 1,3-dichloro- -1077.651123 -1077.651110 -0.000013
C6H5CH3 toluene -271.566650 -271.566638 -0.000013
H3PO4 Phosphoric Acid -644.131499 -644.131511 0.000013
N2F2 Dinitrogen difluoride, (E)- -309.008521 -309.008533 0.000013
C5H12O 1-Butanol, 3-methyl- -272.972278 -272.972290 0.000012
CHCl3 Chloroform -1419.279123 -1419.279110 -0.000012
C6H6 Benzene -232.248661 -232.248649 -0.000012
LiBr Lithium Bromide -2579.313617 -2579.313630 0.000012
CH2FCl fluorochloromethane -599.331955 -599.331943 -0.000012
PS- phosphorus monosulfide anion -739.535455 -739.535467 0.000012
C5H5N Pyridine -248.284973 -248.284961 -0.000012
C5H11N Cyclopentanamine -251.900177 -251.900189 0.000012
NaBr+ sodium bromide cation -2733.762411 -2733.762423 0.000012
N(CH3)3 Trimethylamine -174.474414 -174.474402 -0.000012
PN- phosphorus nitride anion -396.047404 -396.047391 -0.000012
C4H12N2 1,2-Butanediamine -269.140470 -269.140482 0.000012
C3H8O3 1,2,3-Propanetriol -344.763444 -344.763456 0.000012
C6H14 Pentane, 3-methyl- -237.083238 -237.083226 -0.000012
C6H4F2 metadifluorobenzene -430.714993 -430.714981 -0.000012
CaCl2 Calcium Chloride -1598.106245 -1598.106257 0.000012
C5H5- cylopentadienyl anion -193.500750 -193.500762 0.000012
MgCl+ magnesium monochloride cation -660.037592 -660.037604 0.000012
CH2ClCHO chloroacetaldehyde -613.419165 -613.419177 0.000012
C4H10O2 1,3-Butanediol -308.870292 -308.870280 -0.000012
AlCl Aluminum monochloride -702.687329 -702.687341 0.000012
SeS+ selenium monosulfide cation -2797.217015 -2797.217026 0.000012
C6H10 1,3-Hexadiene, (Z)- -234.617844 -234.617832 -0.000012
CH3SeCH3 dimethylselenide -2479.202651 -2479.202663 0.000012
NO3- nitrate anion -280.335879 -280.335867 -0.000012
C3H6O Oxetane -193.105019 -193.105030 0.000011
LiOH lithium hydroxide -83.367979 -83.367967 -0.000011
CH2CHCl Ethene, chloro- -538.185403 -538.185391 -0.000011
C5H7N (E)-2-Pentenenitrile -249.466967 -249.466956 -0.000011
BBr Boron monobromide -2596.481387 -2596.481399 0.000011
CBrCl3 Methane, bromotrichloro- -3990.364054 -3990.364065 0.000011
C6H8 Bicyclo[3.1.0]hex-2-ene -233.397775 -233.397764 -0.000011
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- -638.648791 -638.648802 0.000011
HSO3 HOSO2 -624.353205 -624.353194 -0.000011
CHOCH2CH2CH3 Butanal -232.458976 -232.458965 -0.000011
C4H6O Furan, 2,3-dihydro- -231.221786 -231.221797 0.000011
C6H8 Bicyclo[2.1.1]hex-2-ene -233.365008 -233.364997 -0.000011
C6H12 (Z)-hex-2-ene -235.852042 -235.852031 -0.000011
C5H8 1-pentyne -195.281036 -195.281025 -0.000011
C5H10O Oxetane, 3,3-dimethyl- -271.737983 -271.737972 -0.000011
C5H10S Cyclopentanethiol -594.742320 -594.742309 -0.000011
B3N3H6 borazine -242.670166 -242.670176 0.000011
C(CN)4 tetracyanomethane -409.391293 -409.391304 0.000011
SeCl Selenium monochloride -2859.542827 -2859.542816 -0.000011
C4H10O Ethoxy ethane -233.663460 -233.663449 -0.000011
C4H8O2 Ethyl acetate -307.707448 -307.707438 -0.000011
C3H7ONO Propyl nitrite -323.637041 -323.637052 0.000011
CDCl3 trichloromethane-d -1419.279121 -1419.279110 -0.000011
CH2CClCH2CH3 1-Butene, 2-chloro- -616.820223 -616.820234 0.000011
CF3PH2 phosphine, (trifluoromethyl)- -680.164884 -680.164894 0.000011
ClOO chloroperoxy radical -610.463970 -610.463980 0.000010
C3H5Cl3 Propane, 1,2,3-trichloro- -1497.920731 -1497.920720 -0.000010
KF Potassium Fluoride -699.756088 -699.756099 0.000010
C2H6O2S Dimethyl sulfone -628.400813 -628.400823 0.000010
C3H5ClO Oxirane, (chloromethyl)- -652.701340 -652.701350 0.000010
C5H12O 1-Pentanol -272.974859 -272.974849 -0.000010
CCl2O Phosgene -1033.714382 -1033.714372 -0.000010
C4H10O2 Ethane, 1,2-dimethoxy- -308.855947 -308.855957 0.000010
C6H5OH phenol -307.464871 -307.464860 -0.000010
NS Mononitrogen monosulfide -452.858667 -452.858657 -0.000010
C2H4CO3 Ethylene carbonate -342.395593 -342.395603 0.000010
C4H5NO 3-Methylisoxazole -285.357334 -285.357324 -0.000010
C4H6N2 1H-Imidazole, 2-methyl- -265.537266 -265.537276 0.000010
P Phosphorus atom -341.258080 -341.258090 0.000010
C9H12 n-propyl benzene -350.194272 -350.194262 -0.000010
CH2Cl2 Methylene chloride -959.696357 -959.696347 -0.000010
SiH3F monofluorosilane -391.180559 -391.180549 -0.000010
C3H7ONO Propyl nitrite -323.638922 -323.638932 0.000010
NO3+ nitrogen trioxide cation -279.720814 -279.720804 -0.000010
C5H12S 1-Butanethiol, 3-methyl- -595.951967 -595.951977 0.000010
CH2ClCH2OH2+ 2-chloroethanol, protonated -614.922210 -614.922200 -0.000010
CH2SHCH2SH 1,2-Ethanedithiol -876.193321 -876.193330 0.000010
CH3OCH2CN Methoxyacetonitrile -247.258069 -247.258060 -0.000010
CH2O2 Dioxirane -189.615543 -189.615552 0.000010
ScH+ Scandium monohydride cation -760.929281 -760.929291 0.000010
PO Phosphorus monoxide -416.530568 -416.530559 -0.000010
C2H6N2O2 (E)-Azodioxymethane -339.626679 -339.626689 0.000010
C4H10O 2-Butanol, (.+/-.)- -233.667443 -233.667452 0.000009
H3Se+ Hydrogen Selenide, protonated -2400.856139 -2400.856148 0.000009
H2S2 Disulfane -797.571776 -797.571786 0.000009
C5H10 Cyclopentane -196.557076 -196.557067 -0.000009
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene -1196.221447 -1196.221456 0.000009
C2H7+ Ethane, protonated -80.063168 -80.063159 -0.000009
C3H7OC3H7 di-n-propyl ether -312.291314 -312.291323 0.000009
C4H7NO 2-Pyrrolidinone -286.630100 -286.630109 0.000009
CH3CHSHCH3 2-Propanethiol -517.328812 -517.328821 0.000009
C8H6 Calicene -308.314249 -308.314258 0.000009
ClF+ clorine monofluoride cation -559.484083 -559.484092 0.000009
CH2SiH2 silaethylene -329.941729 -329.941738 0.000009
C4H6O2 Crotonic Acid -306.481884 -306.481874 -0.000009
C4H10O Methyl propyl ether -233.658217 -233.658208 -0.000009
NCl nitrogen monochloride -514.758436 -514.758446 0.000009
C4H2O3 Maleic Anhydride -379.289545 -379.289535 -0.000009
ScH Scandium monohydride -761.166908 -761.166917 0.000009
CH3OCl methyl hypochlorite -575.255357 -575.255366 0.000009
CH5N2O+ urea, N-protonated -225.588545 -225.588554 0.000009
CH2ClCH2CH2CH3 Butane, 1-chloro- -618.053851 -618.053842 -0.000009
CH3NNCH3 (Z)-1,2-Dimethyldiazene -189.260116 -189.260106 -0.000009
SiH3CCl3 (trichloromethyl)silane -1709.968874 -1709.968865 -0.000009
FNO3 Fluorine nitrate -379.991913 -379.991904 -0.000009
CaH2 Calcium Hydride -678.689873 -678.689882 0.000009
NaBr- sodium bromide anion -2734.105509 -2734.105518 0.000009
PO2- Phosphorus dioxide anion -491.869886 -491.869895 0.000009
C4H10O 1-Butanol -233.661082 -233.661073 -0.000009
C2Cl2 dichloroacetylene -996.499042 -996.499033 -0.000009
CH2ClCH2OH 2-Chloroethanol -614.627736 -614.627745 0.000009
C6H10 1,3-Hexadiene, (E)- -234.624868 -234.624859 -0.000009
MgCl2 Magnesium dichloride -1120.630674 -1120.630683 0.000009
SSO Disulfur monoxide -871.555513 -871.555504 -0.000009
C5H8 1,2-Butadiene, 3-methyl- -195.294206 -195.294215 0.000009
BrONO Bromine nitrite -2776.752586 -2776.752594 0.000009
MgCO3 Magnesium Carbonate -463.884935 -463.884943 0.000009
C3H8S2 1,3-Propanedithiol -915.507680 -915.507672 -0.000009
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- -556.642774 -556.642766 -0.000009
C6H10 2,4-Hexadiene, (Z,Z)- -234.627156 -234.627165 0.000008
SiO+ silicon monoxide cation -364.301856 -364.301847 -0.000008
C4F4 tetrafluorcyclobutadiene -551.581494 -551.581502 0.000008
C5H10O 3-Pentanone -271.785165 -271.785157 -0.000008
CF2CCl2 difluorodichloroethylene -1196.230635 -1196.230643 0.000008
SO2 Sulfur dioxide -548.587479 -548.587488 0.000008
C6H10 Cyclopentene, 3-methyl- -234.642186 -234.642177 -0.000008
Cl3PO Phosphoryl chloride -1797.233524 -1797.233515 -0.000008
Na2CO3 Sodium Carbonate -588.501011 -588.501019 0.000008
C5H8 Ethenylcyclopropane -195.291782 -195.291774 -0.000008
PCl3 Phosphorus trichloride -1721.999089 -1721.999097 0.000008
SO2- Sulfur dioxide anion -548.616885 -548.616893 0.000008
D2S Hydrogen sulfide-d2 -399.385441 -399.385433 -0.000008
SiCl- silicon monochloride anion -749.701019 -749.701011 -0.000008
C3H6O3 1,3,5-Trioxane -343.565379 -343.565388 0.000008
C5H6 Cyclopropylacetylene -194.036507 -194.036515 0.000008
C4H8O2 1,3-Dioxane -307.666280 -307.666272 -0.000008
C5H8 2,3-Pentadiene -195.293864 -195.293872 0.000008
C4H6O2 2-Propenoic acid, methyl ester -306.467760 -306.467752 -0.000008
C5H12O Propane, 2-methoxy-2-methyl- -272.974778 -272.974769 -0.000008
NaH+ sodium hydride cation -162.585316 -162.585324 0.000008
CF3CH2Cl 2,2,2-Trifluoroethyl chloride -837.139760 -837.139752 -0.000008
Na2Cl2 Disodium dichloride -1245.198536 -1245.198544 0.000008
HNS- HNS- -453.502538 -453.502546 0.000008
HNO3 Nitric acid -280.878552 -280.878560 0.000008
C5H12O 1-Butanol, 2-methyl- -272.974127 -272.974119 -0.000008
C6H5NH2 aniline -287.601761 -287.601753 -0.000008
H2SO4 Sulfuric acid -700.203055 -700.203062 0.000008
CH3CHS Thioacetaldehyde -476.788080 -476.788088 0.000008
H2SO3 Sulfurous acid -625.000082 -625.000090 0.000008
CH2ClCHCl2 1,1,2-trichloroethane -1458.604519 -1458.604527 0.000008
H2CO3 Carbonic acid -264.993881 -264.993888 0.000008
C6H5O phenoxy radical -306.827642 -306.827634 -0.000008
CH2CHOCHCH2 Vinyl ether -231.196291 -231.196283 -0.000008
C4H8O2 1,3-Dioxolane, 2-methyl- -307.668604 -307.668596 -0.000008
C5H6 3-Penten-1-yne, (E)- -194.054693 -194.054685 -0.000008
CH3CH(CH3)ONO Iso-propyl nitrite -323.643721 -323.643713 -0.000008
CH2ClCH2CH3 Propane, 1-chloro- -578.740156 -578.740164 0.000008
C5H7 cyclopentenyl radical -194.681033 -194.681041 0.000008
CHClCHCl Ethene, 1,2-dichloro-, (Z)- -997.778564 -997.778571 0.000008
C2H5N Aziridine -133.919400 -133.919392 -0.000008
CH3CH2NH2 Ethylamine -135.170732 -135.170725 -0.000008
C6H10 1,5-Hexadiene -234.611799 -234.611792 -0.000008
C6H10 Bicyclo[3.1.0]hexane -234.630800 -234.630792 -0.000008
C6H10 1-Butyne, 3,3-dimethyl- -234.595091 -234.595099 0.000008
C2H5NO3 Nitric acid, ethyl ester -359.508714 -359.508722 0.000008
SO2H+ protonated sulfur dioxide -548.844598 -548.844590 -0.000008
P2- phosphorus dimer anion -682.704002 -682.703994 -0.000008
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- -1659.149343 -1659.149350 0.000008
PS phosphorus sulfide -739.517312 -739.517319 0.000008
CH3CH2Cl Ethyl chloride -539.426266 -539.426259 -0.000007
C6H5Cl chlorobenzene -691.844974 -691.844967 -0.000007
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane -1197.475675 -1197.475668 -0.000007
SiN- silicon mononitride anion -344.208546 -344.208539 -0.000007
C4H8OS s-Ethyl thioacetate -630.660602 -630.660594 -0.000007
BHF2 Difluoroborane -225.245303 -225.245310 0.000007
C6H12 2,3-dimethylbut-1-ene -235.852475 -235.852467 -0.000007
C3H5Cl 1-Propene, 3-chloro- -577.501371 -577.501363 -0.000007
Sc Scandium atom -760.579174 -760.579182 0.000007
C6H5- phenyl anion -231.570582 -231.570575 -0.000007
CH3OCH3 Dimethyl ether -155.025044 -155.025051 0.000007
H2S2+ hydrogen disulfide cation -797.241969 -797.241976 0.000007
CH3SH+ Methanethiol cation -438.355136 -438.355129 -0.000007
N(CH3)2CONH2 Urea, N,N-dimethyl- -303.877376 -303.877383 0.000007
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR -1197.468769 -1197.468776 0.000007
C4H6S Thiophene, 2,3-dihydro- -554.204194 -554.204201 0.000007
CF2 Difluoromethylene -237.606542 -237.606550 0.000007
C5H9N Pentanenitrile -250.696706 -250.696699 -0.000007
FONO Nitrosyl hypofluorite -304.817807 -304.817814 0.000007
NH2COOC2H5 Urethane -323.744806 -323.744813 0.000007
C5H10 2-Pentene, (E)- -196.539437 -196.539444 0.000007
CF- carbon monofluoride anion -137.693435 -137.693442 0.000007
LiBH4 Lithium borohydride -34.794101 -34.794108 0.000007
C6H10 2-Hexyne -234.606626 -234.606619 -0.000007
C5H8 1,4-Pentadiene -195.297767 -195.297760 -0.000007
SCN- thiocyanide anion -491.099519 -491.099512 -0.000007
CH3OC2H5 Ethane, methoxy- -194.344306 -194.344299 -0.000007
Se2 Selenium diatomic -4798.726842 -4798.726849 0.000007
C2H5NH+ Protonated Aziridine -134.282777 -134.282770 -0.000007
CH3PH3+ methyl phosphine, protonated -382.791352 -382.791345 -0.000007
FOOF Perfluoroperoxide -349.803787 -349.803794 0.000007
LiO+ lithium oxide cation -82.265149 -82.265142 -0.000007
NCl3 nitrogen trichloride -1435.208921 -1435.208914 -0.000007
Si2- silcon dimer anion -578.921118 -578.921111 -0.000007
C6H5F Fluorobenzene -331.482299 -331.482292 -0.000007
Cl2O Dichlorine monoxide -995.478364 -995.478358 -0.000007
CH3CHOHCH3 Isopropyl alcohol -194.353317 -194.353310 -0.000007
H2OHCOOH Water formic acid dimer 1 -266.172059 -266.172052 -0.000007
ClO4- perchlorate anion -760.798426 -760.798419 -0.000007
(CH3)2NH2+ dimethylammonium cation -135.534029 -135.534022 -0.000007
C7H16 3-methylhexane -276.396804 -276.396810 0.000007
SiC- silicon monocarbide anion -327.441453 -327.441446 -0.000007
HCOOHH2O Formic acid water dimer -266.188728 -266.188722 -0.000007
CH3CH2SH ethanethiol -478.013771 -478.013764 -0.000007
CCl3 Trichloromethyl radical -1418.623477 -1418.623470 -0.000007
NS+ nitrogen sulfide cation -452.526162 -452.526155 -0.000007
KCN Potassium cyanide -692.749854 -692.749861 0.000007
GeO2 Germanium dioxide -2225.371275 -2225.371269 -0.000006
Sc+ Scandium cation -760.340282 -760.340288 0.000006
SiCl4 Silane, tetrachloro- -2130.472833 -2130.472840 0.000006
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- -1077.652120 -1077.652114 -0.000006
AlS+ aluminum monosulfide cation -640.264064 -640.264058 -0.000006
CH2CHCH2CH2CH3 1-pentene -196.534588 -196.534582 -0.000006
HSe Selenium monohydride -2399.931846 -2399.931852 0.000006
C3H3NO Isoxazole -246.034708 -246.034715 0.000006
C4H5N Cyclopropanecarbonitrile -210.137583 -210.137590 0.000006
CH3CH(SH)CH2CH3 2-Butanethiol -556.641959 -556.641953 -0.000006
C2HF3 Trifluoroethylene -376.273233 -376.273227 -0.000006
C6H10 1-Hexyne -234.594718 -234.594724 0.000006
CH3SSSCH3 dimethyl trisulfide -1274.404030 -1274.404023 -0.000006
F2O Difluorine monoxide -274.649856 -274.649850 -0.000006
PH4+ phosphonium cation -343.446757 -343.446751 -0.000006
ZnO zinc monoxide -1854.225704 -1854.225698 -0.000006
BF3- Borane, trifluoro- anion -324.429033 -324.429039 0.000006
NH2CH2CH2CH3 1-Propanamine -174.484593 -174.484587 -0.000006
C6H10 2,4-Hexadiene, (E,E)- -234.632026 -234.632032 0.000006
SiP+ Silicon monophosphide cation -630.398746 -630.398752 0.000006
H2SeO4 Selenic acid -2701.339571 -2701.339565 -0.000006
CH2F2 Methane, difluoro- -238.973195 -238.973201 0.000006
C5H7N (E)-3-Pentenenitrile -249.463131 -249.463137 0.000006
C3F8 perfluoropropane -913.034713 -913.034707 -0.000006
NH2CONHC2H5 Urea, ethyl- -303.884328 -303.884322 -0.000006
C4H10S2 1,4-Butanedithiol -954.822294 -954.822288 -0.000006
C3H10N2 1,2-Diaminopropane -229.827654 -229.827660 0.000006
CH2CHOCHCH2 Vinyl ether -231.196369 -231.196363 -0.000006
NH2NO2 nitramide -261.031504 -261.031510 0.000006
SiP+ Silicon monophosphide cation -630.435880 -630.435886 0.000006
C4H4N pyrrolide radical -209.510717 -209.510723 0.000006
C5H8O Methyl cyclopropyl ketone -270.544088 -270.544094 0.000006
CH3CSCH3 Thioacetone -516.110189 -516.110195 0.000006
FSSF Difluorodisulfane -996.001703 -996.001697 -0.000006
P4 Phosphorus tetramer -1365.441822 -1365.441828 0.000006
CH3CH2OH Ethanol -155.033805 -155.033799 -0.000006
C4H3ClO Furan,3-chloro -689.612144 -689.612149 0.000006
C5H8 1,3-Butadiene, 2-methyl- -195.310453 -195.310447 -0.000006
TiH Titanium monohydride -849.869139 -849.869145 0.000006
NO2- Nitrogen dioxide anion -205.120386 -205.120392 0.000006
CD4 methane-d4 -40.518389 -40.518383 -0.000006
CH4 Methane -40.518389 -40.518383 -0.000006
CCl2 dichloromethylene -958.383064 -958.383070 0.000006
BeCO3 Beryllium Carbonate -278.575798 -278.575792 -0.000006
CH2C(CH3)OCH3 1-Propene, 2-methoxy- -232.428803 -232.428798 -0.000006
CaH Calcium monohydride -678.093943 -678.093948 0.000006
CH3N5 5-Aminotetrazole -313.608833 -313.608827 -0.000006
MgH- magnesium monohydride anion -200.654108 -200.654102 -0.000006
C5H4O2 4-Cyclopentene-1,3-dione -343.359696 -343.359701 0.000006
Li2S dilithium sulfide -413.309790 -413.309796 0.000006
C6H8 1,3-Cyclohexadiene -233.418911 -233.418916 0.000006
C2H4N4 1H-Tetrazole, 5-methyl- -297.575910 -297.575904 -0.000006
CH2CHOH ethenol -153.805678 -153.805672 -0.000006
C6H8 Bicyclo[2.2.0]hex-1(4)-ene -233.316593 -233.316598 0.000006
CH2C(CH3)CH3 1-Propene, 2-methyl- -157.227286 -157.227291 0.000006
C5H6O 2-methylfuran -269.343708 -269.343714 0.000006
Cl2 Chlorine diatomic -920.349884 -920.349879 -0.000006
CO3-- carbonate -263.586877 -263.586871 -0.000006
C5H8O 2H-Pyran, 3,4-dihydro- -270.544374 -270.544369 -0.000006
C3H8 Propane -119.144248 -119.144243 -0.000006
CH2CHCH2CH3 1-Butene -157.221067 -157.221072 0.000006
SO2F2 Sulfuryl fluoride -748.238379 -748.238374 -0.000006
SiS2 Silicon disulfide -1085.912218 -1085.912212 -0.000006
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile -248.193710 -248.193715 0.000005
CH2CHCHClCH3 1-Butene, 3-chloro- -616.819023 -616.819018 -0.000005
C2F2 difluoroacetylene -275.736722 -275.736717 -0.000005
C6H10 1,4-Hexadiene, (E)- -234.616397 -234.616391 -0.000005
ClCOClCO Oxalyl chloride -1147.034599 -1147.034604 0.000005
C2H6O3S Sulfurous acid, dimethyl ester -703.613580 -703.613575 -0.000005
C5H10O 2H-Pyran, tetrahydro- -271.770635 -271.770641 0.000005
C5H10O 2-methylbutyraldehyde -271.772057 -271.772051 -0.000005
NH4+ ammonium cation -56.893895 -56.893889 -0.000005
C5H12S 1-Propanethiol, 2,2-dimethyl- -595.952778 -595.952772 -0.000005
CH3CHCHCH3 2-Butene, (Z)- -157.224769 -157.224774 0.000005
P2H4 H2PPH2 -685.095070 -685.095075 0.000005
O3 Ozone -225.406454 -225.406459 0.000005
CH3CH2SH ethanethiol -478.012896 -478.012890 -0.000005
C4H6N+ pyrrole, alpha-protonated -210.520429 -210.520434 0.000005
PN Phosphorus mononitride -396.061835 -396.061830 -0.000005
NNS Nitrogen sulfide -507.663998 -507.663993 -0.000005
C6H8 1,4-Cyclohexadiene -233.418497 -233.418503 0.000005
CH3CHNOH Acetaldoxime -209.131389 -209.131395 0.000005
C4H7NO Ethoxyacetonitrile -286.577628 -286.577623 -0.000005
C6H15N triethylamine -292.416127 -292.416132 0.000005
C6H3F3 Benzene trifluoride 123 -529.934181 -529.934186 0.000005
C2H3NO3 Oxamic acid -358.462418 -358.462412 -0.000005
HNO2 Nitrous acid -205.695212 -205.695217 0.000005
B2Cl4 Diboron tetrachloride -1890.645779 -1890.645784 0.000005
C5H10 2-Pentene, (Z)- -196.538122 -196.538117 -0.000005
AlCl3 Aluminum trichloride -1623.233267 -1623.233272 0.000005
NaH- sodium hydride anion -162.863828 -162.863833 0.000005
CHCCH2CH3 1-Butyne -155.966884 -155.966879 -0.000005
HSe+ selenium monohydride cation -2399.574075 -2399.574070 -0.000005
Se2- selenium dimer anion -4798.812379 -4798.812374 -0.000005
HS+ sulfur monohydride cation -398.357714 -398.357709 -0.000005
CaH+ Calcium monohydride cation -677.876943 -677.876948 0.000005
CH3SiH3 methyl silane -331.210877 -331.210872 -0.000005
CF3COOH trifluoroacetic acid -526.782359 -526.782364 0.000005
C3H3N2 imidazolyl radical -225.556934 -225.556929 -0.000005
HSe+ selenium monohydride cation -2399.512013 -2399.512008 -0.000005
C6H5CH2CH3 Ethylbenzene -310.880231 -310.880226 -0.000005
C3H5+ Allyl cation -116.972219 -116.972214 -0.000005
CH2Cl chloromethyl radical -499.438327 -499.438322 -0.000005
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- -303.878936 -303.878941 0.000005
C2H2F2 Ethene, 1,2-difluoro-, (E)- -277.040862 -277.040857 -0.000005
H2S- Hydrogen sulfide anion -399.323933 -399.323928 -0.000005
SiH3+ Silyl cation -290.933142 -290.933147 0.000005
CH3CHCHCH3 2-Butene, (E)- -157.226906 -157.226911 0.000005
C3H4N2 4H-Imidazole -226.191785 -226.191780 -0.000005
SiH4 Silane -291.883686 -291.883691 0.000005
HSSSH trisulfane -1195.766488 -1195.766483 -0.000005
C3H6O Propylene oxide -193.108518 -193.108513 -0.000005
H2CSH+ Thioformaldehyde, protonated -437.760429 -437.760424 -0.000005
CH2ClCH2Cl Ethane, 1,2-dichloro- -999.016302 -999.016297 -0.000005
BeCl2 Beryllium chloride -935.295555 -935.295550 -0.000005
C3H4O2 2-Propenoic acid -267.159834 -267.159839 0.000005
ArH+ Argon hydride cation -527.654546 -527.654551 0.000005
BF Boron monofluoride -124.658039 -124.658034 -0.000005
HCS- Thioformyl anion -436.814638 -436.814634 -0.000005
NCl+ nitrogen monochloride cation -514.417983 -514.417978 -0.000005
C5H11N Piperidine -251.904372 -251.904377 0.000005
C6H12 (Z)-hex-3-ene -235.851472 -235.851467 -0.000005
C2H4N2S2 Ethanedithioamide -984.513909 -984.513914 0.000005
Al2H6 dialane -488.460760 -488.460755 -0.000005
C3H4O2 β–Propiolactone -267.153532 -267.153537 0.000005
B Boron atom -24.654349 -24.654354 0.000005
C5H10 1-Butene, 2-methyl- -196.539591 -196.539586 -0.000005
SiF3+ Silicon trifluoride cation -588.803658 -588.803653 -0.000005
C6H12O2 Methyl pivalate -386.330149 -386.330144 -0.000005
PCl5 Phosphorus pentachloride -2642.356834 -2642.356839 0.000005
C2H3OC2H5 Ethene, ethoxy- -232.429908 -232.429912 0.000005
C5H6 1,3-Cyclopentadiene -194.101058 -194.101062 0.000005
PCl- phosphorus monochloride anion -801.544237 -801.544233 -0.000005
NH2COOH Carbamic acid -245.131285 -245.131290 0.000005
C6H8 (E)-hexa-1,3,5-triene -233.398548 -233.398552 0.000005
AlH4- Aluminum tetrahydride anion -244.851069 -244.851074 0.000005
HCO2- formate anion -189.177563 -189.177567 0.000005
HS Mercapto radical -398.740028 -398.740023 -0.000004
CH3NNCH3 (E)-1,2-Dimethyldiazene -189.275392 -189.275396 0.000004
HCCCl Chloroacetylene -536.913260 -536.913256 -0.000004
C5H7N 1H-Pyrrole, 1-methyl- -249.477847 -249.477851 0.000004
PN+ phosphorus nitride cation -395.627254 -395.627250 -0.000004
SiC silicon monocarbide -327.329692 -327.329688 -0.000004
SiO- silicon monoxide anion -364.699296 -364.699292 -0.000004
C5H8 Cyclopentene -195.327142 -195.327137 -0.000004
C6H4Cl2 1,3-dichlorobenzene -1151.439542 -1151.439537 -0.000004
C6H4F2 1,4-difluorobenzene -430.713873 -430.713868 -0.000004
C2H6 Ethane -79.830416 -79.830421 0.000004
C5H4N4 purine -411.946350 -411.946346 -0.000004
MgS- magnesium sulfide anion -598.327320 -598.327316 -0.000004
NH2F monofluoroamine -155.704003 -155.704007 0.000004
C4H9ClO 1-Chloro-2-ethoxyethane -693.257136 -693.257140 0.000004
SiH+ silicon monohydride cation -289.695289 -289.695284 -0.000004
CHBr bromomethylene -2610.264568 -2610.264572 0.000004
CHOCH2OH hydroxy acetaldehyde -229.035797 -229.035793 -0.000004
CH3OCH2 methoxymethyl radical -154.361822 -154.361818 -0.000004
V+ Vanadium atom cation -943.568664 -943.568668 0.000004
SiS- silicon monosulfide anion -687.707621 -687.707625 0.000004
BrNO Nitrosyl bromide -2701.599484 -2701.599489 0.000004
NS- nitrogen sulfide anion -452.842048 -452.842044 -0.000004
Al(CH3)3 trimethyl aluminum -362.189256 -362.189260 0.000004
CS+ carbon monosulfide cation -435.791152 -435.791148 -0.000004
V Vanadium atom -943.823703 -943.823707 0.000004
AlF2Cl Aluminum chloride difluoride -902.526407 -902.526403 -0.000004
SCN thiocyanato radical -490.985115 -490.985111 -0.000004
C3H3N3 1,3,5-Triazine -280.364775 -280.364770 -0.000004
CO- carbon monoxide anion -113.214591 -113.214587 -0.000004
PH- phosphorus monohydride anion -341.894433 -341.894437 0.000004
C4H3ClO Furan, 2-chloro -689.612059 -689.612055 -0.000004
C3H6 Cyclopropane -117.895207 -117.895203 -0.000004
Mg2- magnesium dimer anion -400.156059 -400.156064 0.000004
CH3CHF2 Ethane, 1,1-difluoro- -278.301606 -278.301610 0.000004
C5H12S Butane, 1-(methylthio)- -595.955682 -595.955686 0.000004
C5H8 1,2-Pentadiene -195.289464 -195.289460 -0.000004
CH3OCHO methyl formate -229.063014 -229.063010 -0.000004
HS- mercapto anion -398.806252 -398.806248 -0.000004
C3H4N2 1H-Imidazole -226.214555 -226.214559 0.000004
HOCHCCHOH allenediol -267.083699 -267.083703 0.000004
H2Cl+ dihydrogen monochloride cation -461.008716 -461.008720 0.000004
PPO PPO -757.876191 -757.876187 -0.000004
AlH2 aluminum dihydride -243.566409 -243.566413 0.000004
C2H4O3 1,2,3-trioxolane -304.094231 -304.094235 0.000004
C6H12 (Z)-3-methylpent-2-ene -235.855600 -235.855604 0.000004
CH3SOCH3 Dimethyl sulfoxide -553.186932 -553.186936 0.000004
BH4- borohydride anion -27.247118 -27.247114 -0.000004
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- -556.640081 -556.640084 0.000004
HCCl Chloromethylene -498.757000 -498.756996 -0.000004
CH2CCHCH3 1,2-Butadiene -155.975817 -155.975821 0.000004
CH3CONH2 Acetamide -209.212203 -209.212199 -0.000004
CH4- Methane anion -40.324062 -40.324058 -0.000004
CS2 Carbon disulfide -834.488872 -834.488868 -0.000004
OCS+ Carbonyl sulfide cation -511.125658 -511.125654 -0.000004
C3H3N2- imidizolyl anion -225.628588 -225.628592 0.000004
CH3OCH2CN Methoxyacetonitrile -247.260453 -247.260449 -0.000004
CH2NH Methanimine -94.627215 -94.627219 0.000004
C6H4 Benzyne -230.909948 -230.909944 -0.000004
SiC silicon monocarbide -327.372240 -327.372237 -0.000004
CH3NO3 Methyl nitrate -320.189438 -320.189442 0.000004
CF3CHO trifluoroacetaldehyde -451.534004 -451.534008 0.000004
HOF Hypofluorous acid -175.522486 -175.522482 -0.000004
AlO- Aluminum monoxide anion -317.692696 -317.692693 -0.000004
CF3OH trifluoromethanol -413.457255 -413.457259 0.000004
C4H9NO Propanamide, 2-methyl- -287.841027 -287.841023 -0.000004
PH2+ Phosphino cation -342.140088 -342.140091 0.000004
C2H6N2O Urea, methyl- -264.567956 -264.567960 0.000004
CF3COF trifluoroacetyl fluoride -550.788325 -550.788329 0.000004
CH3NH2 methyl amine -95.853209 -95.853205 -0.000004
CH3NHCH3 Dimethylamine -135.162852 -135.162855 0.000004
NH2NO Nitrosamide -185.843656 -185.843652 -0.000004
SiH3- Silyl anion -291.271842 -291.271838 -0.000004
C3H5Cl 1-chloro-1-propene(Z) -577.505510 -577.505506 -0.000004
DCl Hydrochloric acid-d -460.795700 -460.795696 -0.000004
CH3BH2 methylborane -65.946665 -65.946661 -0.000004
CH3COC6H5 acetophenone -384.895988 -384.895984 -0.000004
CCl3- Trichloromethyl anion -1418.690914 -1418.690910 -0.000004
CH3N3 methyl azide -204.093318 -204.093314 -0.000004
HCl Hydrogen chloride -460.795700 -460.795696 -0.000004
Al2 Aluminum diatomic -484.780176 -484.780173 -0.000004
CP+ carbon monophosphide cation -378.897895 -378.897891 -0.000004
C2H4N4 1H-Tetrazole, 1-methyl- -297.567464 -297.567460 -0.000004
CO Carbon monoxide -113.095063 -113.095059 -0.000004
C2H4N2O2 Oxalamide -338.601301 -338.601298 -0.000004
CH2CCH2 allene -116.657673 -116.657676 0.000004
C6H8 (Z)-hexa-2,3,4-triene -233.369900 -233.369904 0.000004
NO- nitric oxide anion -129.810172 -129.810168 -0.000004
C3H7N Cyclopropylamine -173.240289 -173.240285 -0.000004
BP Boron monophosphide -366.013433 -366.013430 -0.000004
PH3+ Phosphine cation -342.780515 -342.780511 -0.000004
CH2ClCHO chloroacetaldehyde -613.417799 -613.417796 -0.000004
CH3CHNOH Acetaldoxime -209.130694 -209.130690 -0.000004
CH2OOH CH2OOH -190.181725 -190.181722 -0.000004
BH4 borohydride -27.143686 -27.143690 0.000003
SiN+ silicon mononitride cation -343.746790 -343.746787 -0.000003
C3H4O2S 2H-Thiete-1,1-dioxide -665.239747 -665.239751 0.000003
FCO Carbonyl fluoride -213.094755 -213.094752 -0.000003
HCS+ Thioformyl cation -436.520711 -436.520708 -0.000003
C6N4 Tetracyanoethylene -447.518338 -447.518342 0.000003
C4H10O Propane, 2-methoxy- -233.657606 -233.657610 0.000003
CH3COCH2CH3 2-Butanone -232.470559 -232.470556 -0.000003
AlH3+ aluminum trihydride cation -243.815580 -243.815577 -0.000003
PH phosphorus monohydride -341.823868 -341.823872 0.000003
HNS HNS -453.463228 -453.463225 -0.000003
SiP- Silicon monophosphide anion -630.857151 -630.857147 -0.000003
NH2CN cyanamide -148.778554 -148.778558 0.000003
CH3CH2CH2CH3 Butane -158.458047 -158.458044 -0.000003
C3H6O2 1,3-Dioxolane -268.344094 -268.344091 -0.000003
CH3CHNH ethanimine -133.952468 -133.952472 0.000003
CH3SH Methanethiol -438.698347 -438.698344 -0.000003
CF3COO- trifluoro acetate anion -526.237541 -526.237544 0.000003
CH3CHCl2 Ethane, 1,1-dichloro- -999.016511 -999.016507 -0.000003
CHClCCl2 Trichloroethylene -1457.365681 -1457.365684 0.000003
AlH2+ aluminum dihydride cation -243.303388 -243.303385 -0.000003
HCF Fluoromethylene -138.380563 -138.380559 -0.000003
CH3CH2CH2CN Butanenitrile -211.382906 -211.382909 0.000003
C4H5N Pyrrole -210.165891 -210.165894 0.000003
B2H6 Diborane -53.288287 -53.288284 -0.000003
OClO Chlorine dioxide -610.417267 -610.417270 0.000003
CHF2CHF2 1,1,2,2-tetrafluoroethane -476.760482 -476.760485 0.000003
HOCH hydroxycarbene -114.409137 -114.409134 -0.000003
Li3N trilithium nitride -77.298386 -77.298389 0.000003
CH2CHCHCH2 1,3-Butadiene -155.992143 -155.992140 -0.000003
CHFCl2 fluorodichloromethane -1058.922840 -1058.922837 -0.000003
H2S+ Hydrogen sulfide cation -399.004264 -399.004261 -0.000003
F+ Fluorine atom cation -99.076754 -99.076751 -0.000003
PH2- Phosphino anion -342.528607 -342.528610 0.000003
BeCl- beryllium monochloride anion -474.971942 -474.971945 0.000003
HO2- Hydroperoxy anion -150.886985 -150.886988 0.000003
NH2CONH2 Urea -225.257325 -225.257328 0.000003
CH3PH2 Methyl phosphine -382.457778 -382.457775 -0.000003
H2CCCCH2 Butatriene -154.730753 -154.730756 0.000003
BeO beryllium oxide -89.900369 -89.900366 -0.000003
CH2CHCHCH2 1,3-Butadiene -155.986488 -155.986485 -0.000003
TiO2 Titanium dioxide -999.898263 -999.898260 -0.000003
BeCl beryllium monochloride -474.956155 -474.956152 -0.000003
C3H6S3 Carbonotrithioic acid, dimethyl ester -1312.497465 -1312.497462 -0.000003
C3H5 Allyl radical -117.260354 -117.260351 -0.000003
C6H12 (E)-3-methylpent-2-ene -235.855791 -235.855794 0.000003
H2O3 Hydrogen trioxide -226.677977 -226.677980 0.000003
H3PO Phosphine oxide -418.357718 -418.357715 -0.000003
C4H10O Ethanol, 1,1-dimethyl- -233.670958 -233.670955 -0.000003
C4H10O 1-Propanol, 2-methyl- -233.662764 -233.662767 0.000003
FNO2 Nitryl fluoride -304.879860 -304.879857 -0.000003
CH6N3+ guanidinium -205.759308 -205.759311 0.000003
C3H7NO dimethylformamide -248.512248 -248.512245 -0.000003
C5H6S Thiophene, 3-methyl- -592.321520 -592.321517 -0.000003
CH2NOH formaldoxime -169.808271 -169.808268 -0.000003
C4H8 cyclobutane -157.213153 -157.213150 -0.000003
Mg2+ magnesium dimer cation -399.925996 -399.925993 -0.000003
HCOOC2H5 Ethyl formate -268.382095 -268.382098 0.000003
CP- carbon monophosphide anion -379.379251 -379.379248 -0.000003
SiH3Cl chlorosilane -751.531058 -751.531061 0.000003
CH2CHCONH2 Acrylamide -247.291558 -247.291555 -0.000003
CH2BOH hydroxy(methylene)borane -139.965765 -139.965768 0.000003
C2O4-- oxalate anion -377.014658 -377.014661 0.000003
PO+ phosphorus monoxide cation -416.221475 -416.221472 -0.000003
CH2CHCH3 Propene -117.907562 -117.907559 -0.000003
CH2NH2+ methyleneamine cation -94.974105 -94.974108 0.000003
C3H8O2 Propylene glycol -269.561338 -269.561335 -0.000003
C4H4O Furan -230.020582 -230.020585 0.000003
H2F+ dihydrogen fluoride cation -100.623086 -100.623083 -0.000003
C5H7N (Z)-2-Pentenenitrile -249.467462 -249.467459 -0.000003
CHCl2 dichloromethyl radical -959.034108 -959.034105 -0.000003
CF3OF Trifluoromethylhypofluorite -512.563023 -512.563021 -0.000003
BeOH beryllium hydroxide -90.566188 -90.566186 -0.000003
AlP Aluminum monophosphide -583.674826 -583.674823 -0.000003
P2 Phosphorus diatomic -682.688943 -682.688945 0.000003
OCS Carbonyl sulfide -511.535549 -511.535546 -0.000003
NH3COOH+ protonated Carbamic acid -245.443749 -245.443752 0.000003
ClOO+ chloroperoxy cation -610.033516 -610.033518 0.000003
C4H12N2 2-Methyl-1,2-propanediamine -269.142915 -269.142913 -0.000003
SiCl3CH3 methyltrichlorosilane -1710.163334 -1710.163337 0.000003
H2OCH3OH water methanol dimer -192.135333 -192.135330 -0.000003
AlN Aluminum nitride -297.003386 -297.003384 -0.000003
NH2CCNH2 Diaminoacetylene -188.028270 -188.028267 -0.000003
CF+ carbon monofluoride cation -137.436299 -137.436296 -0.000003
Al2 Aluminum diatomic -484.770697 -484.770700 0.000003
AlS- aluminum monosulfide anion -640.709402 -640.709405 0.000003
AlH aluminum monohydride -242.983019 -242.983016 -0.000003
C3H7SH 1-Propanethiol -517.326702 -517.326699 -0.000003
BeS beryllium sulfide -412.897682 -412.897679 -0.000003
C6H12 Ethylcyclobutane -235.842095 -235.842098 0.000003
C3H6N2 3-Aminopropionitrile -227.408821 -227.408824 0.000003
H2OCH3OCH3 water dimethylether dimer -231.445126 -231.445129 0.000003
C4H4N2 Succinonitrile -264.301388 -264.301385 -0.000003
Mg2 Magnesium diatomic -400.159221 -400.159224 0.000003
FCN Cyanogen fluoride -192.630950 -192.630947 -0.000003
C2H3CCH 1-Buten-3-yne -154.733801 -154.733798 -0.000003
SiCl3+ trichlorosilyl cation -1669.878676 -1669.878673 -0.000003
LiO- lithium oxide anion -82.684450 -82.684448 -0.000003
C4H4N2 1,3-Diazine -264.323726 -264.323724 -0.000003
C5H6 Bicyclo[2.1.0]pent-2-ene -194.024374 -194.024372 -0.000003
H2S Hydrogen sulfide -399.385435 -399.385433 -0.000003
HOONO2 peroxy nitric acid -356.007796 -356.007793 -0.000003
C4H6OS Vinyl sulfoxide -629.339325 -629.339322 -0.000003
C6H14 Butane, 2,3-dimethyl- -237.082503 -237.082506 0.000003
CH3COCH2 Acetonyl radical -192.495022 -192.495020 -0.000003
BAl Boron Aluminum -267.091741 -267.091738 -0.000003
HOCH2COOH Hydroxyacetic acid -304.286009 -304.286006 -0.000003
C4H4N2 Pyridazine -264.287588 -264.287586 -0.000003
COH+ Carbon Monoxide, protonated -113.483267 -113.483265 -0.000002
C3H7NO Propanamide -248.526849 -248.526851 0.000002
C4H4O2 2-Oxetanone, 4-methylene- -305.237819 -305.237821 0.000002
AlH2- aluminum dihydride anion -243.596498 -243.596496 -0.000002
AlO Aluminum monoxide -317.611330 -317.611327 -0.000002
NH2CN cyanamide -148.780062 -148.780065 0.000002
CH2CHCH2CH2Cl 1-Butene, 4-chloro- -616.815871 -616.815874 0.000002
PH3 Phosphine -343.140283 -343.140281 -0.000002
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- -616.826253 -616.826250 -0.000002
SiF2 Silicon difluoride -489.138160 -489.138157 -0.000002
N2H4 Hydrazine -111.856448 -111.856446 -0.000002
C4H6O Cyclobutanone -231.228583 -231.228586 0.000002
C5H8 1,3-Pentadiene, (E)- -195.312245 -195.312248 0.000002
C6H13N cyclohexanamine -291.224293 -291.224295 0.000002
CF2O Carbonic difluoride -313.007949 -313.007951 0.000002
C4H6 Methylenecyclopropane -155.962637 -155.962639 0.000002
NS- nitrogen sulfide anion -452.892853 -452.892851 -0.000002
SiH2 silicon dihydride -290.581143 -290.581145 0.000002
LiCN lithium cyanide -100.380568 -100.380571 0.000002
NH2CONH2 Urea -225.260458 -225.260456 -0.000002
N2O- Nitrous oxide anion -184.630813 -184.630810 -0.000002
O2 Oxygen diatomic -150.257427 -150.257424 -0.000002
NH2CONH2 Urea -225.258278 -225.258276 -0.000002
C5H12O 3-Pentanol -272.980746 -272.980744 -0.000002
C4H6 Cyclobutene -155.973262 -155.973265 0.000002
CS carbon monosulfide -436.209305 -436.209303 -0.000002
NaOH sodium hydroxide -238.110188 -238.110190 0.000002
CCl+ carbon monochloride cation -497.799870 -497.799872 0.000002
CH2CHF Ethene, fluoro- -177.819640 -177.819638 -0.000002
C5H8 1,3-Pentadiene, (Z)- -195.309812 -195.309809 -0.000002
CH3SSCH3 Disulfide, dimethyl -876.207515 -876.207517 0.000002
C5H6 3-Penten-1-yne, (Z)- -194.054815 -194.054817 0.000002
CH2ClCH2Cl Ethane, 1,2-dichloro- -999.019008 -999.019010 0.000002
H2POH Phosphinous acid -418.362668 -418.362670 0.000002
CH3CO Acetyl radical -153.179833 -153.179835 0.000002
F+ Fluorine atom cation -98.943549 -98.943546 -0.000002
FCO+ Carbonyl fluoride cation -212.750391 -212.750389 -0.000002
C5H5 cyclopentadienyl radical -193.462323 -193.462325 0.000002
C5H12S 1-Butanethiol, 2-methyl- -595.952071 -595.952073 0.000002
BeF+ Beryllium monofluoride cation -114.275878 -114.275876 -0.000002
BS+ boron monosulfide cation -422.550990 -422.550992 0.000002
C(CH3)3NH2 2-Propanamine, 2-methyl- -213.803110 -213.803108 -0.000002
C2H2O2 Ethanedial -227.818629 -227.818631 0.000002
CH3OH2+ Methanol, protonated -116.015741 -116.015743 0.000002
C3H3NO Oxazole -246.069878 -246.069880 0.000002
HBHHBH Diborane(4) C2V -52.035892 -52.035894 0.000002
CP+ carbon monophosphide cation -378.848226 -378.848224 -0.000002
CH3CHNH ethanimine -133.951974 -133.951972 -0.000002
MgH2 magnesium dihydride -201.247234 -201.247232 -0.000002
N3- azide anion -164.213093 -164.213095 0.000002
CH2OH+ hydroxymethyl cation -114.782500 -114.782502 0.000002
AlS Aluminum sulfide -640.618562 -640.618560 -0.000002
NO3+ nitrogen trioxide cation -279.745505 -279.745503 -0.000002
CHONH2 formamide -169.888843 -169.888841 -0.000002
CH2CHNH vinylazine -133.298641 -133.298639 -0.000002
CH2CO Ketene -152.598471 -152.598473 0.000002
CH3Li methyl lithium -47.401122 -47.401120 -0.000002
CH3NHN2+ methyl azide, protonated -204.405335 -204.405333 -0.000002
O2 Oxygen diatomic -150.320042 -150.320040 -0.000002
C3H5Cl 1-chloro-1-propene(E) -577.505264 -577.505266 0.000002
N2H2 (Z)-Diazene -110.627920 -110.627922 0.000002
SO+ sulfur monoxide cation -472.967126 -472.967124 -0.000002
CH3NO nitrosomethane -169.794363 -169.794361 -0.000002
ClOF3 Chlorine trifluoride oxide -834.589488 -834.589486 -0.000002
C4H5NO Isoxazole, 5-methyl- -285.359310 -285.359308 -0.000002
HOCH2CH2NH2 monoethanolamine -210.379580 -210.379579 -0.000002
LiH Lithium Hydride -8.081923 -8.081921 -0.000002
HO2+ Hydroperoxy cation -150.462597 -150.462595 -0.000002
SiF2+ Silicon difluoride cation -488.868898 -488.868900 0.000002
HNNO+ Nitrous oxide, N-protonated -184.880715 -184.880717 0.000002
NH3O Ammonia Oxide -131.660962 -131.660960 -0.000002
CH3OO+ methylperoxy cation -189.823573 -189.823571 -0.000002
C6H8 (E)-hexa-2,3,4-triene -233.369904 -233.369905 0.000002
HSe- selenium monohydride anion -2399.991740 -2399.991742 0.000002
CH3O- methoxy anion -115.072089 -115.072091 0.000002
C4H8Cl2 1,4-Dichlorobutane -1077.648319 -1077.648317 -0.000002
CH3CH(NH2)CH3 2-Propanamine -174.487272 -174.487274 0.000002
CH2NN diazomethane -148.739257 -148.739259 0.000002
C2H4O4 Formic acid dimer -379.541860 -379.541858 -0.000002
C4H5N (Z)-2-Butenenitrile -210.154020 -210.154018 -0.000002
CH3CH2COOH Propanoic Acid -268.396627 -268.396625 -0.000002
HSO3F Fluorosulfonic acid -724.222206 -724.222204 -0.000002
CH3NH3+ protonated methylamine -96.214865 -96.214867 0.000002
LiS Lithium monosulfide -405.708311 -405.708309 -0.000002
C5H4O2 furfural -343.348028 -343.348030 0.000002
NaCl+ sodium chloride cation -622.229714 -622.229712 -0.000002
C3H6O 2-Propen-1-ol -193.107848 -193.107846 -0.000002
SO2+ Sulfur dioxide cation -548.143781 -548.143779 -0.000002
BeH2 beryllium dihydride -15.917469 -15.917467 -0.000002
C2H6N2O2 Dimethylnitroamine -339.656556 -339.656557 0.000002
CH3CH(CH3)CN Propanenitrile, 2-methyl- -211.383107 -211.383105 -0.000002
SiO2 silicon dioxide -439.928113 -439.928115 0.000002
C4H9NO Butanamide -287.840638 -287.840636 -0.000002
CNO- fulminate -167.996058 -167.996056 -0.000002
PS+ phosphorus monosulfide cation -739.218675 -739.218677 0.000002
CH2CHNH2 aminoethene -133.942723 -133.942725 0.000002
CCl carbon monochloride -498.131262 -498.131263 0.000002
H2NCH2COOH Glycine -284.423454 -284.423456 0.000002
C3H3- Propargyl anion -116.007373 -116.007375 0.000002
CH2CHCHO Acrolein -191.911973 -191.911972 -0.000002
CHOCHCHCH3 2-Butenal -231.234183 -231.234182 -0.000002
C4H2N2 Fumaronitrile -263.069803 -263.069801 -0.000002
CH3CHO Acetaldehyde -153.830118 -153.830120 0.000002
LiN Lithium Nitride -62.068544 -62.068546 0.000002
CH2F fluoromethyl radical -139.064267 -139.064265 -0.000002
CH3NO2 Methane, nitro- -245.009333 -245.009331 -0.000002
NaAl Sodium aluminum -404.675731 -404.675729 -0.000002
NaS Sodium sulfide -560.475264 -560.475262 -0.000002
SiH3 Silyl radical -291.232261 -291.232263 0.000002
HNCNH2+ diiminomethane, protonated -149.101955 -149.101956 0.000002
BO boron monoxide -100.024137 -100.024135 -0.000002
SO Sulfur monoxide -473.352489 -473.352491 0.000002
C4H8O Cyclobutanol -232.425002 -232.425003 0.000002
C3H7+ Isopropyl cation -118.195410 -118.195411 0.000002
CO2+ Carbon dioxide cation -188.080039 -188.080038 -0.000002
CO2+ Carbon dioxide cation -188.080039 -188.080038 -0.000002
LiC Lithium Carbide -45.426682 -45.426681 -0.000002
C3H3N+ acrylonitrile cation -170.450556 -170.450555 -0.000002
C2H4O Ethylene oxide -153.786260 -153.786262 0.000002
ClONO chlorine nitrite -665.239744 -665.239742 -0.000002
NNOH+ Nitrous Oxide, O-protonated -184.880410 -184.880408 -0.000002
CH3BO Borane, methyloxo- -140.049947 -140.049946 -0.000002
AlF3 Aluminum trifluoride -542.170252 -542.170250 -0.000002
CH3CH(CH3)CH3 Isobutane -158.458808 -158.458809 0.000002
C6H12 (E)-2-Hexene -235.854339 -235.854341 0.000002
C5H8 Spiropentane -195.271522 -195.271523 0.000002
C3H7 Isopropyl radical -118.478154 -118.478156 0.000002
CH3OH Methyl alcohol -115.714407 -115.714406 -0.000002
C3H4 cyclopropene -116.619040 -116.619041 0.000002
C2H5OO ethylperoxy radical -229.535017 -229.535019 0.000002
C5H8 Cyclobutane, methylene- -195.295189 -195.295190 0.000002
SiS silicon monosulfide -687.695073 -687.695074 0.000001
C2H3- vinyl anion -77.891158 -77.891160 0.000001
C4H5NS 4-Methylthiazole -608.368503 -608.368501 -0.000001
B2H4 Diborane(4) D2d -52.044465 -52.044463 -0.000001
CH3Cl Methyl chloride -500.108535 -500.108534 -0.000001
BO- boron monoxide anion -100.080528 -100.080526 -0.000001
HClO4 perchloric acid -761.296747 -761.296746 -0.000001
N2H4+ hydrazine cation -111.576287 -111.576289 0.000001
CHClCHCH2CH3 (E)-1-Chloro-1-butene -616.818931 -616.818929 -0.000001
CH2N4 1H-Tetrazole -258.250905 -258.250903 -0.000001
H3+ hydrogen trimer cation -1.328359 -1.328357 -0.000001
CH3CHCHCH2 methylallyl radical -156.580636 -156.580634 -0.000001
C3H4N2 1H-Pyrazole -226.198601 -226.198599 -0.000001
ScH3 Scandium trihydride -762.392040 -762.392041 0.000001
CN2 3H-Diazirin-3-ylidene -147.431456 -147.431457 0.000001
CNH2 CNH2 -93.927101 -93.927102 0.000001
H2CONH2+ protonated formamide -170.215219 -170.215218 -0.000001
HCCF+ fluoroacetylene cation -176.139300 -176.139299 -0.000001
NH2CH2CH2COOH β–alanine -323.740329 -323.740328 -0.000001
N2H5+ protonated hydrazine -112.204553 -112.204552 -0.000001
NaLi lithium sodium -169.800450 -169.800451 0.000001
SiHCl3 Trichlorosilane -1670.828417 -1670.828415 -0.000001
BP Boron monophosphide -366.039108 -366.039109 0.000001
NO Nitric oxide -129.888156 -129.888155 -0.000001
C6H6 Trimethylenecycopropane -232.113638 -232.113637 -0.000001
CH3CHCH 1-propenyl radical -117.220384 -117.220385 0.000001
SF Monosulfur monofluoride -497.948812 -497.948813 0.000001
BeCl+ beryllium monochloride cation -474.633257 -474.633255 -0.000001
H2CN H2CN -93.982443 -93.982444 0.000001
C2H4F2 1,2-difluoroethane -278.278594 -278.278595 0.000001
C2H5F fluoroethane -179.056423 -179.056422 -0.000001
HSSSH trisulfane -1195.766051 -1195.766049 -0.000001
C4H4N- pyrrolide anion -209.562981 -209.562982 0.000001
BCl boron monochloride -484.978340 -484.978339 -0.000001
CH2BH methyleneborane -64.683775 -64.683776 0.000001
C2H5- Ethyl anion -79.108821 -79.108820 -0.000001
CH2CHSCHCH2 Divinyl sulfide -554.169725 -554.169726 0.000001
C6H2 hexatriyne -229.640061 -229.640060 -0.000001
MgH+ magnesium monohydride cation -200.370905 -200.370906 0.000001
BeF2 Beryllium fluoride -214.592729 -214.592730 0.000001
CH3ONO Methyl nitrite -245.007960 -245.007959 -0.000001
CH2PH H2CPH -381.219400 -381.219401 0.000001
H2OHCOOH Water formic acid dimer 2 -266.175587 -266.175586 -0.000001
NH2+ Amino cation -55.410215 -55.410216 0.000001
H2OH2CO water formaldehyde dimer -190.920279 -190.920278 -0.000001
CH5N3 Guanidine -205.362583 -205.362582 -0.000001
H2NO nitroxide -131.082925 -131.082923 -0.000001
CO Carbon monoxide -113.309454 -113.309453 -0.000001
CH+ Methylidyne cation -38.081437 -38.081438 0.000001
BH3NH3 borane ammonia -83.213208 -83.213207 -0.000001
CH2(OH)2 methanediol -190.936436 -190.936437 0.000001
NH2CH2NH2 diaminomethane -151.202474 -151.202472 -0.000001
LiCl lithium chloride -467.796282 -467.796283 0.000001
BeN- Beryllium mononitride anion -69.341448 -69.341449 0.000001
CH3CHOH+ acetaldehyde, protonated -154.136707 -154.136705 -0.000001
CH3NC methyl isocyanide -132.716573 -132.716572 -0.000001
AlP Aluminum monophosphide -583.704871 -583.704870 -0.000001
C4H6O2 2,3-Butanedione -306.476024 -306.476022 -0.000001
CH2+ methylene cation -38.772596 -38.772595 -0.000001
Na2- sodium dimer anion -324.602071 -324.602070 -0.000001
COHCl Formyl chloride -574.117000 -574.116999 -0.000001
C5H6 1-Buten-3-yne, 2-methyl- -194.052894 -194.052892 -0.000001
BH2+ Boron dihydride cation -25.632457 -25.632456 -0.000001
OH+ hydoxyl cation -75.136218 -75.136217 -0.000001
C5H6O 3-Methylfuran -269.339704 -269.339703 -0.000001
CH3OO methylperoxy radical -190.215231 -190.215230 -0.000001
BeN Beryllium mononitride -69.326464 -69.326463 -0.000001
CH3NHCH2COOH Sarcosine -323.730261 -323.730260 -0.000001
C2H4N4 2H-Tetrazole, 2-methyl- -297.574406 -297.574407 0.000001
PO2+ Phosphorus dioxide cation -491.372997 -491.372998 0.000001
NaBe Sodium Beryllium -176.959964 -176.959965 0.000001
AlH3 aluminum trihydride -244.204660 -244.204659 -0.000001
C3H7OH 1-Propanol -194.347501 -194.347502 0.000001
C4H6 1-Methylcyclopropene -155.944582 -155.944584 0.000001
HCCl Chloromethylene -498.760557 -498.760558 0.000001
CNOH3 1,2-oxaziridine -169.778856 -169.778857 0.000001
NaH sodium hydride -162.852569 -162.852571 0.000001
C4H6OS Dihydro-3-(2H)-thiophenone -629.445682 -629.445683 0.000001
CHOCOOH oxo acetic acid -303.068131 -303.068132 0.000001
Si2 Silicon diatomic -578.815312 -578.815311 -0.000001
NaMg Sodium Magnesium -362.363440 -362.363438 -0.000001
N2O Nitrous oxide -184.660274 -184.660273 -0.000001
SiH2+ silicon dihydride cation -290.282319 -290.282320 0.000001
C3O2 Carbon suboxide -264.719971 -264.719972 0.000001
C3H4O Cyclopropanone -191.880741 -191.880742 0.000001
C3H3+ cyclopropenyl cation -115.733847 -115.733846 -0.000001
NH2COOH2+ Carbamic acid, O-protonated -245.455960 -245.455961 0.000001
O3H+ protonated ozone -225.647558 -225.647559 0.000001
CH2 Methylene -39.150020 -39.150019 -0.000001
Na2+ sodium dimer cation -324.397992 -324.397991 -0.000001
C5H10 2-Butene, 2-methyl- -196.543579 -196.543578 -0.000001
HOClO Chlorous acid -611.041007 -611.041008 0.000001
C3H3N acrylonitrile -170.831551 -170.831552 0.000001
ND2 Amidogen-d2 -55.872619 -55.872620 0.000001
NH2 Amino radical -55.872619 -55.872620 0.000001
CH2CHO Vinyloxy radical -153.171535 -153.171534 -0.000001
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