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

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Energies in Hartrees. Molecules sorted by energy differences.
Energy differences whose absolute value is greater than 50 microhartrees are shown.
Species Name Energy (hartree)
Fine Grid Ultrafine Grid Difference
HBS hydrogen boron sulfide -423.653930 -421.551287 -2.102643
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
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
AsF3H+ Arsenic trifluoride, protonated -2533.561926 -2533.561826 -0.000100
SiBr4 Silicon tetrabromide -10576.525107 -10576.525204 0.000097
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
CBr3Cl tribromochloromethane -8213.384979 -8213.385056 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
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
CaS Calcium sulfide -1075.722004 -1075.722073 0.000069
CBr2Cl2 dibromodichloromethane -6101.874239 -6101.874307 0.000068
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
ClF Chlorine monofluoride -559.942751 -559.942696 -0.000055
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
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