National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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I.B.1.d.6.

List of molecules with calculations for multiple conformations, states, and charged species

Multiple conformations

Species Name CAS Number Completed calculations
conformation 1 conformation 2 conformation 3
BeH2+ Beryllium dihydride cation 7787522 406 375 0
CaH2 Calcium Hydride 7789788 194 42 0
ZnH2 Zinc hydride 14018827 165 14 0
BH3- boron trihydride anion 13283313 254 33 0
BH3+ boron trihydride cation 13283313 889 872 22
BH4 borohydride 16971292 512 13 0
AlH3- aluminum trihydride anion 7784216 290 19 0
AlH3+ aluminum trihydride cation 7784216 304 250 0
ScH3 Scandium trihydride 43238079 434 434 0
CH2 Methylene 2465567 888 712 0
CH2+ methylene cation 2465567 779 727 0
CH4- Methane anion 74828 470 351 0
CH4+ Methane cation 74828 284 247 239
H2O- water anion 7732185 242 27 0
H2S- Hydrogen sulfide anion 7783064 43 40 0
C2H+ Ethynyl cation 2122487 271 17 0
C2H3+ vinyl cation 2669898 310 209 0
C2H4- Ethylene anion 74851 283 250 0
C2H4+ Ethylene cation 74851 504 16 0
C2H5+ Ethyl cation 2025561 253 74 0
C2H6 Ethane 74840 867 380 0
C2H6+ ethane cation 74840 379 352 30
C2H7+ Ethane, protonated 9000381 330 56 0
ZnCH2 Zinc methylene 115410770 180 179 0
HCNH HCNH 54980119 396 382 0
HCNH+ HCNH+ 54980119 269 13 0
NH3NH3 Ammonia Dimer 22 707 518 0
HO2 Hydroperoxy radical 3170830 928 13 0
HO2+ Hydroperoxy cation 3170830 546 26 0
BeOH beryllium hydroxide 20768687 315 243 0
HOCH hydroxycarbene 19710566 368 368 0
H2NO nitroxide 13408292 506 502 0
H2O2 Hydrogen peroxide 7722841 848 24 0
H2O2+ Hydrogen peroxide cation 7722841 382 358 0
CH3OH- Methyl alcohol anion 67561 467 459 0
CH3OH+ Methyl alcohol cation 67561 57 41 0
H2POH Phosphinous acid 25756870 446 446 0
HCS Thioformyl radical 36058283 271 13 0
HCCl Chloromethylene 2108205 392 22 0
CH2Cl chloromethyl radical 6806866 301 271 0
C3 carbon trimer 12075353 640 553 0
C3+ carbon trimer cation 12075353 289 34 0
C3H3- Propargyl anion 2932787 277 13 0
C3H5 Allyl radical 1981802 932 229 0
Zn(CH3)2 dimethyl zinc 544978 174 29 17
LiCN lithium cyanide 2408368 471 470 458
N3+ azide cation 12596600 518 502 0
HCCN cyanomethylene 2612626 439 408 0
NH2CN cyanamide 420042 235 215 0
CH3CN- acetonitrile anion 75058 278 24 0
CH3CN+ Acetonitrile cation 75058 214 189 0
CH2CHNH vinylazine 50614034 436 412 0
CH3CHNH ethanimine 20729413 246 233 0
NH2CH2NH2 diaminomethane 2372885 339 17 0
NaCN Sodium Cyanide 143339 468 443 441
KCN Potassium cyanide 151508 376 358 0
ZnCN Zinc monocyanide 9000140 209 15 0
O3- Ozone anion 10028156 288 22 0
CO2- Carbon dioxide anion 124389 297 29 0
CO2+ Carbon dioxide cation 124389 331 283 0
HCNO fulminic acid 506854 694 625 0
HOCO Hydrocarboxyl radical 2564865 251 226 0
HOCO+ Hydrocarboxyl cation 2564865 309 13 0
HCCO ketenyl radical 51095159 295 175 0
HNNO+ Nitrous oxide, N-protonated 107190772 455 5 0
CH3OO- methylperoxy anion 2143580 250 13 0
CH3OO+ methylperoxy cation 2143580 283 17 0
HOCHNH hydroxymethylimine 9000777 26 26 25
CHONH2 formamide 75127 703 644 0
CH2CH2OH 2-hydroxy ethyl radical 4422542 338 313 0
Na2O disodium monoxide 1313593 226 207 0
Mg(OH)2 Magnesium dihydroxide 1309428 30 30 30
Li2S dilithium sulfide 12136582 533 528 0
HSSSH trisulfane 13845233 361 342 0
CH3CH2SH ethanethiol 75081 305 241 0
F3- trifluoride anion 25730998 346 59 0
SF2- sulfur difluoride anion 13814250 402 378 0
ClCO carbonyl monochloride 2602428 448 17 0
CHCl2 dichloromethyl radical 3474122 472 472 0
HOClO Chlorous acid 13898470 257 54 0
CuF2 Copper difluoride 7789197 455 39 0
ZnF2 Zinc difluoride 7783495 216 13 0
ZnCl2 Zinc dichloride 7646857 168 23 0
C4H2 Diacetylene 460128 666 54 0
C4H2+ diacetlyene cation 460128 290 11 0
C4H4 cyclobutadiene 1120532 360 41 0
CH2CHCHCH2 1,3-Butadiene 106990 276 201 0
CH3CH2CH2CH3 Butane 106978 263 193 0
Li3N trilithium nitride 26134623 434 20 0
NH2CCNH2 Diaminoacetylene 4403547 463 179 0
CH3NNCH3 (Z)-1,2-Dimethyldiazene 4143424 369 22 0
CH6N3+ guanidinium 25215105 325 325 0
NO3 Nitrogen trioxide 12033497 153 13 27
NO3+ nitrogen trioxide cation 12033497 541 403 1
ONNO NO dimer 57932566 137 17 17
HCO3- bicarbonate anion 71523 44 4 0
H2CO3 Carbonic acid 463796 278 9 0
NH2COOH Carbamic acid 463774 416 410 0
CH3COO- acetate anion 71501 230 13 0
NH2CONH2 Urea 57136 639 511 545
NH2CONH2+ Urea cation 57136 57 12 0
C2H4O2 1,3-dioxetane 61233190 231 17 0
CH3CHNOH Acetaldoxime 107299 317 246 0
C3H6O 2-Propen-1-ol 107186 403 15 0
CH3COCH3 Acetone 67641 292 20 0
C3H6O Oxetane 503300 434 421 0
CH3OOCH3 dimethylperoxide 690028 233 72 0
HOCH2CH2NH2 monoethanolamine 141435 20 20 19
SO3- Sulfur trioxide anion 7446119 294 287 0
H2SO3 Sulfurous acid 7782992 15 15 0
SeO3 selenium trioxide 13768860 332 25 0
NF3- Nitrogen trifluoride anion 7783542 298 255 0
BF3- Borane, trifluoro- anion 7637072 259 249 0
BF3+ boron trifluoride cation 7637072 287 240 1
C2H4F2 1,2-difluoroethane 624726 196 192 0
SF3 Sulfur trifluoride 30937383 447 16 0
ClF3 Chlorine trifluoride 7790912 511 511 0
HClO3 Chloric Acid 7790934 277 214 0
CH2ClCHO chloroacetaldehyde 107200 260 232 0
CH2ClCH2Cl Ethane, 1,2-dichloro- 107062 252 207 0
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 762505 442 442 0
CH2ClCH2CH3 Propane, 1-chloro- 540545 241 225 0
BrONO Bromine nitrite 96607022 254 22 0
CH2BrCH2Br Ethane, 1,2-dibromo- 106934 246 15 0
C5H5 cyclopentadienyl radical 2143535 37 32 0
C5H10 Cyclopentane 287923 205 4 0
CH2CHCH2CH2CH3 1-pentene 109671 230 196 0
C3O2 Carbon suboxide 504643 226 17 0
C3O2+ Carbon suboxide cation 504643 298 4 0
HOCH2COOH Hydroxyacetic acid 79141 263 18 0
CH3OCH2CN Methoxyacetonitrile 1738369 622 580 0
C3H6O2 1,3-Dioxolane 646060 119 14 20
CH2CHOCHCH2 Vinyl ether 109933 251 204 0
C3H7NO dimethylformamide 68122 445 59 22
CH3COCH2CH3 2-Butanone 78933 91 30 0
C3H8O2 Methane, dimethoxy- 109875 164 97 0
C3H8O2 1,3-Propanediol 504632 231 24 0
C4H10O Ethanol, 1,1-dimethyl- 75650 77 29 0
C4H10O 1-Butanol 71363 378 21 0
CaCO3 Calcium Carbonate 471341 213 16 0
C6H6 2,4-Hexadiyne 2809690 178 17 0
C6H12 (1r,3r)-1,3-dimethylcyclobutane 2398109 53 49 0
C6H12 (Z)-hex-2-ene 7688213 27 27 0
C6H12 (E)-2-Hexene 4050457 34 33 11
C6H12 Cyclohexane 110827 230 201 0
C6H12 cis-1,2-dimethylcyclobutane 15679013 43 17 0
C5H11N Piperidine 110894 198 180 0
C2O4-- oxalate anion 9000208 72 62 0
C2H3NO3 Oxamic acid 471476 257 208 0
C2H4CO3 Ethylene carbonate 96491 395 386 0
C4H6O2 2,3-Butanedione 431038 229 39 36
C5H6O 2-methylfuran 534225 29 29 0
C2H6N2O2 (E)-Azodioxymethane 37765154 228 13 0
C3H7ONO Propyl nitrite 543679 241 225 0
C4H8O2 Ethyl acetate 141786 15 15 0
C4H10O2 1,4-Butanediol 110634 219 17 0
C5H10O 3-Pentanone 96220 213 4 0
C5H10O 2-Pentanone 107879 61 21 0
C5H10O 2-Butanone, 3-methyl- 563804 207 4 0
C4H6OS Vinyl sulfoxide 1115157 235 4 0
C5H12S 1-Propanethiol, 2,2-dimethyl- 1679089 146 4 0
B2F4 Diboron tetrafluoride 13965736 145 18 18
SF5 Sulfur pentafluoride 10546017 371 16 0
ClF5 chlorinepentafluoride 13637633 243 18 0
B2Cl4 Diboron tetrachloride 13701672 604 25 0
C3H5Cl3 Propane, 1,2,3-trichloro- 96184 197 4 0
C7H7 cycloheptatrienyl radical 3551277 42 17 0
C7H16 3-methylhexane 589344 161 7 0
N2O5 Dinitrogen pentoxide 10102031 62 33 0
C5H4O2 furfural 980101 240 224 0
C3H7OC3H7 di-n-propyl ether 111433 275 268 0
C8H14 Bicyclo[2.2.2]octane 280331 525 379 0
C8H16 cyclooctane 292648 347 76 0
(CH3)3CC(CH3)3 tetramethylbutane 594821 341 18 0
C6H12N2 Triethylenediamine 280579 235 142 0
C6H4O2 parabenzoquinone 106514 230 4 0
C6H12O2 Hexanoic acid 142621 229 9 0
C4F4 tetrafluorcyclobutadiene 57070334 341 321 0
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 76131 190 9 0
CH3COC6H5 acetophenone 98862 279 30 0
C10H8 Azulene 275514 387 17 0
C4F6 perfluorobutadiene 685632 303 285 0
Fe(CO)5 Iron pentacarbonyl 13463406 56 54 0
Fe(C5H5)2 ferrocene 102545 36 22 0
C14H10 Anthracene 120127 171 6 0

Multiple states

Species Name
B- Boron atom anion
B Boron atom
BH- boron monohydride anion
BH2- boron dihydride anion
BH Boron monohydride
CH2 Methylene
CH+ Methylidyne cation
CH Methylidyne
CH2+ methylene cation
C Carbon atom
C- Carbon atom anion
NH+ imidogen cation
NH2+ Amino cation
NH Imidogen
N Nitrogen atom
OH+ hydoxyl cation
F+ Fluorine atom cation
Al- Aluminum atom anion
SiH2 silicon dihydride
SiH2+ silicon dihydride cation
Si Silicon atom
PH phosphorus monohydride
PH+ phosphorus monohydride cation
HS+ sulfur monohydride cation
Cl- Chlorine atom anion
Cl+ Chlorine atom cation
Sc Scandium atom
AsH Arsenic monohydride
AsH+ Arsenic monohydride cation
HSe+ selenium monohydride cation
Li2 Lithium diatomic
Li2+ lithium diatomic cation
Be2 Beryllium diatomic
Be2+ Beryllium diatomic cation
B2+ Boron diatomic cation
B2 Boron diatomic
C2H+ Ethynyl cation
BeC beryllium carbide triplet
BC boron monocarbide
BC- boron monocarbide anion
BC+ boron monocarbide cation
C2 Carbon diatomic
C2+ carbon diatomic cation
CCH2 vinylidene
BeN Beryllium mononitride
BN+ boron nitride cation
BeN+ Beryllium mononitride cation
LiN+ Lithium Nitride cation
BN boron nitride
LiN Lithium Nitride
LiO- lithium oxide anion
CO Carbon monoxide
LiO+ lithium oxide cation
O2+ diatomic oxygen cation
NO- nitric oxide anion
HO2+ Hydroperoxy cation
CO+ carbon monoxide cation
O2 Oxygen diatomic
CF- carbon monofluoride anion
NF nitrogen fluoride
HCF Fluoromethylene
NF+ nitrogen monofluoirde cation
AlN+ aluminum mononitride cation
Al2 Aluminum diatomic
AlN Aluminum nitride
Al2+ aluminum dimer cation
SiC silicon monocarbide
Si2 Silicon diatomic
SiF- silicon monofluoride anion
SiC+ silicon monocarbide cation
Si2+ silcon dimer cation
PF+ phosphorus monofluoride cation
AlP Aluminum monophosphide
CP+ carbon monophosphide cation
PF phosphorus monofluoride
BP Boron monophosphide
SiP+ Silicon monophosphide cation
SO Sulfur monoxide
S2 Sulfur diatomic
SF+ sulfur monofluoride cation
S2+ sulfur dimer cation
NS- nitrogen sulfide anion
PS- phosphorus monosulfide anion
SO+ sulfur monoxide cation
HCS- Thioformyl anion
ClO+ chlorine monoxide cation
PCl phosphorus chloride
HCCl Chloromethylene
NCl+ nitrogen monochloride cation
PCl+ phosphorus monochloride cation
SCl+ sulfur monochloride cation
NCl nitrogen monochloride
ScF Scandium monofluoride
ZnS Zinc sulfide
ZnCH2 Zinc methylene
GaN Gallium mononitride
AlGa Aluminum Gallium
GaP Gallium monophosphide
Ge2 Germanium dimer
AsF Arsenic monofluoride
GaAs Gallium arsenide
SeO Selenium monoxide
Se2+ selenium dimer cation
Se2 Selenium diatomic
SeO+ selenium monoxide cation
CHBr bromomethylene
NCN NCN
HCCN cyanomethylene
BO2+ Boron dioxide cation
CCO Dicarbon monoxide
CF2+ Difluoromethylene cation
CF2 Difluoromethylene
SiF2 Silicon difluoride
SiF2+ Silicon difluoride cation
Li2S dilithium sulfide
CuCN Copper cyanide
CH3COCH3 Acetone

Molecules with calculations for charged species

Species Name Charge Neutral Name
(CH3)2NH2+ dimethylammonium cation +1
Al- Aluminum atom anion -1 Aluminum atom
Al+ Aluminum atom cation +1 Aluminum atom
Al2- aluminum dimer anion -1 Aluminum diatomic
Al2+ aluminum dimer cation +1 Aluminum diatomic
AlCl- aluminum monochloride anion -1 Aluminum monochloride
AlCl+ aluminum monochloride cation +1 Aluminum monochloride
AlF- Aluminum monofluoride anion -1 Aluminum monofluoride
AlF+ Aluminum monofluoride cation +1 Aluminum monofluoride
AlH- aluminum monohydride anion -1 aluminum monohydride
AlH+ aluminum monohydride cation +1 aluminum monohydride
AlH2- aluminum dihydride anion -1 aluminum dihydride
AlH2+ aluminum dihydride cation +1 aluminum dihydride
AlH3- aluminum trihydride anion -1 aluminum trihydride
AlH3+ aluminum trihydride cation +1 aluminum trihydride
AlH4- Aluminum tetrahydride anion -1
AlN- aluminum mononitride anion -1 Aluminum nitride
AlN+ aluminum mononitride cation +1 Aluminum nitride
AlO- Aluminum monoxide anion -1 Aluminum monoxide
AlO+ aluminum monoxide cation +1 Aluminum monoxide
AlS- aluminum monosulfide anion -1 Aluminum sulfide
AlS+ aluminum monosulfide cation +1 Aluminum sulfide
Ar- Argon atom anion -1 Argon atom
Ar+ Argon atom cation +1 Argon atom
Ar2+ Argon dimer cation +1 Argon dimer
ArH+ Argon hydride cation +1
As- Arsenic anion -1 Arsenic atomic
As+ Arsenic cation +1 Arsenic atomic
AsH+ Arsenic monohydride cation +1 Arsenic monohydride
AsH2+ Arsenic dihydride cation +1 Arsenic dihydride
AsH3+ Arsine cation +1 Arsine
B- Boron atom anion -1 Boron atom
B+ Boron atom cation +1 Boron atom
B2- Boron diatomic anion -1 Boron diatomic
B2+ Boron diatomic cation +1 Boron diatomic
BC- boron monocarbide anion -1 boron monocarbide
BC+ boron monocarbide cation +1 boron monocarbide
BCl- boron monochloride anion -1 boron monochloride
BCl+ boron monochloride cation +1 boron monochloride
Be- Beryllium atom anion -1 Beryllium atom
Be+ Beryllium atom cation +1 Beryllium atom
Be2- Beryllium dimer anion -1 Beryllium diatomic
Be2+ Beryllium diatomic cation +1 Beryllium diatomic
BeCl- beryllium monochloride anion -1 beryllium monochloride
BeCl+ beryllium monochloride cation +1 beryllium monochloride
BeF- Beryllium monofluoride anion -1 Beryllium monofluoride
BeF+ Beryllium monofluoride cation +1 Beryllium monofluoride
BeH- berylium monohydride anion -1 beryllium monohydride
BeH+ beryllium monohydride cation +1 beryllium monohydride
BeH2+ Beryllium dihydride cation +1 beryllium dihydride
BeN- Beryllium mononitride anion -1 Beryllium mononitride
BeN+ Beryllium mononitride cation +1 Beryllium mononitride
BeO- Beryllium monoxide anion -1 beryllium oxide
BeO+ Beryllium monoxide cation +1 beryllium oxide
BeS- Beryllium monosulfide anion -1 beryllium sulfide
BeS+ Beryllium monosulfide cation +1 beryllium sulfide
BF- Boron monofluoride anion -1 Boron monofluoride
BF+ Boron monofluoride cation +1 Boron monofluoride
BF3- Borane, trifluoro- anion -1 Borane, trifluoro-
BF3+ boron trifluoride cation +1 Borane, trifluoro-
BF4- tetrafluoroboron anion -1
BH- boron monohydride anion -1 Boron monohydride
BH+ boron monohydride cation +1 Boron monohydride
BH2- boron dihydride anion -1 boron dihydride
BH2+ Boron dihydride cation +1 boron dihydride
BH3- boron trihydride anion -1 boron trihydride
BH3+ boron trihydride cation +1 boron trihydride
BH4- borohydride anion -1 borohydride
BN- boron nitride anion -1 boron nitride
BN+ boron nitride cation +1 boron nitride
BO- boron monoxide anion -1 boron monoxide
BO+ boron monoxide cation +1 boron monoxide
BO2- Boron dioxide anion -1 Boron dioxide
BO2+ Boron dioxide cation +1 Boron dioxide
Br- Bromine atom anion -1 Bromine atom
Br+ Bromine atom cation +1 Bromine atom
Br2- bromine diatomic anion -1 Bromine diatomic
Br2+ bromine diatomic cation +1 Bromine diatomic
BrCl- bromine chloride anion -1 Bromine monochloride
BrCl+ bromine chloride cation +1 Bromine monochloride
BrF- bromine fluoride anion -1 Bromine monofluoride
BrF+ bromine fluoride cation +1 Bromine monofluoride
BrO- Bromine monoxide anion -1 Bromine monoxide
BS- boron monosulfide anion -1 boron sulfide
BS+ boron monosulfide cation +1 boron sulfide
C- Carbon atom anion -1 Carbon atom
C+ Carbon atom cation +1 Carbon atom
C2- carbon diatomic anion -1 Carbon diatomic
C2+ carbon diatomic cation +1 Carbon diatomic
C2Cl2+ dichloroacetylene cation +1 dichloroacetylene
C2F4+ Tetrafluoroethylene cation +1 Tetrafluoroethylene
C2H- Ethynyl anion -1 Ethynyl radical
C2H+ Ethynyl cation +1 Ethynyl radical
C2H2+ acetylene cation +1 Acetylene
C2H2O2+ Ethanedial cation +1 Ethanedial
C2H3- vinyl anion -1 vinyl
C2H3+ vinyl cation +1 vinyl
C2H4- Ethylene anion -1 Ethylene
C2H4+ Ethylene cation +1 Ethylene
C2H5- Ethyl anion -1 Ethyl radical
C2H5+ Ethyl cation +1 Ethyl radical
C2H5NH+ Protonated Aziridine +1
C2H6+ ethane cation +1 Ethane
C2H7+ Ethane, protonated +1
C2HF3+ Trifluoroethylene cation +1 Trifluoroethylene
C2N2+ Cyanogen cation +1 Cyanogen
C2O4-- oxalate anion -2
C3+ carbon trimer cation +1 carbon trimer
C3H3- Propargyl anion -1 Propargyl radical
C3H3+ cyclopropenyl cation +1 cyclopropenyl radical
C3H3+ Propargyl cation +1 Propargyl radical
C3H3N+ acrylonitrile cation +1 acrylonitrile
C3H3N2- imidizolyl anion -1 imidazolyl radical
C3H5+ Allyl cation +1 Allyl radical
C3H7+ Isopropyl cation +1 Isopropyl radical
C3H7NH3+ n-propylamine, protonated +1
C3O2+ Carbon suboxide cation +1 Carbon suboxide
C4+ Carbon tetramer cation +1 Carbon tetramer
C4H10O+ 1-Butanol cation +1 1-Butanol
C4H2+ diacetlyene cation +1 Diacetylene
C4H4N- pyrrolide anion -1 pyrrolide radical
C4H4O+ Furan cation +1 Furan
C4H6N+ pyrrole, alpha-protonated +1
C4H6N+ pyrrole, protonated +1
C5H5- cylopentadienyl anion -1
C5H6N+ Pyridinium +1
C6H5- phenyl anion -1 phenyl
C6N4- tetracyanoethylene anion -1 Tetracyanoethylene
C7H7+ cycloheptatrienyl cation +1 cycloheptatrienyl radical
Ca- Calcium atom anion -1 Calcium atom
Ca+ Calcium atom cation +1 Calcium atom
CaH+ Calcium monohydride cation +1 Calcium monohydride
CCl- carbon monochloride anion -1 carbon monochloride
CCl+ carbon monochloride cation +1 carbon monochloride
CCl2- dichloromethylene anion -1 dichloromethylene
CCl2+ dichloromethylene cation +1 dichloromethylene
CCl3- Trichloromethyl anion -1 Trichloromethyl radical
CCl3+ Trichloromethyl cation +1 Trichloromethyl radical
CCl4+ Carbon tetrachloride cation +1 Carbon tetrachloride
CF- carbon monofluoride anion -1 Fluoromethylidyne
CF+ carbon monofluoride cation +1 Fluoromethylidyne
CF2- Difluoromethylene anion -1 Difluoromethylene
CF2+ Difluoromethylene cation +1 Difluoromethylene
CF3- Trifluoromethyl anion -1 Trifluoromethyl radical
CF3+ Trifluoromethyl cation +1 Trifluoromethyl radical
CF3CN+ Acetonitrile, trifluoro- cation +1 Acetonitrile, trifluoro-
CF3COO- trifluoro acetate anion -1
CH- methylidyne anion -1 Methylidyne
CH+ Methylidyne cation +1 Methylidyne
CH2- methylene anion -1 Methylene
CH2+ methylene cation +1 Methylene
CH2CHF+ fluoroethene cation +1 Ethene, fluoro-
CH2ClCH2OH2+ 2-chloroethanol, protonated +1
CH2CO+ Ketene cation +1 Ketene
CH2NH2+ methyleneamine cation +1
CH2OH+ hydroxymethyl cation +1 Hydroxymethyl radical
CH3- methyl anion -1 Methyl radical
CH3+ methyl cation +1 Methyl radical
CH3CH2NH3+ ethylamine, protonated +1
CH3CHOH+ acetaldehyde, protonated +1 1-hydroxy-ethyl radical
CH3CN- acetonitrile anion -1 Acetonitrile
CH3CN+ Acetonitrile cation +1 Acetonitrile
CH3CO- Acetyl anion -1 Acetyl radical
CH3CO+ acetyl cation +1 Acetyl radical
CH3COCH3- acetone anion -1 Acetone
CH3COO- acetate anion -1
CH3NH2+ methyl amine cation +1 methyl amine
CH3NH3+ protonated methylamine +1 methyl ammonium radical
CH3NHN2+ methyl azide, protonated +1
CH3O- methoxy anion -1 Methoxy radical
CH3O+ Methoxy cation +1 Methoxy radical
CH3OH- Methyl alcohol anion -1 Methyl alcohol
CH3OH+ Methyl alcohol cation +1 Methyl alcohol
CH3OH2+ Methanol, protonated +1
CH3OO- methylperoxy anion -1 methylperoxy radical
CH3OO+ methylperoxy cation +1 methylperoxy radical
CH3PH3+ methyl phosphine, protonated +1
CH3SH+ Methanethiol cation +1 Methanethiol
CH4- Methane anion -1 Methane
CH4+ Methane cation +1 Methane
CH5N2O+ urea, N-protonated +1
CH6N3+ guanidinium +1
Cl- Chlorine atom anion -1 Chlorine atom
Cl+ Chlorine atom cation +1 Chlorine atom
Cl2- chlorine diatomic anion -1 Chlorine diatomic
Cl2+ chlorine diatomic cation +1 Chlorine diatomic
Cl3- trichloride anion -1
ClF- clorine monofluoride anion -1 Chlorine monofluoride
ClF+ clorine monofluoride cation +1 Chlorine monofluoride
ClO- chlorine monoxide anion -1 Monochlorine monoxide
ClO+ chlorine monoxide cation +1 Monochlorine monoxide
ClO3- chlorate anion -1
ClO4- perchlorate anion -1
ClOO+ chloroperoxy cation +1 chloroperoxy radical
CN- cyanide anion -1 Cyano radical
CN+ Cyano cation +1 Cyano radical
CNH2+ CNH2+ +1 CNH2
CNO- fulminate -1
CO- carbon monoxide anion -1 Carbon monoxide
CO+ carbon monoxide cation +1 Carbon monoxide
CO2- Carbon dioxide anion -1 Carbon dioxide
CO2+ Carbon dioxide cation +1 Carbon dioxide
CO3-- carbonate -2 Carbon trioxide
COH+ Carbon Monoxide, protonated +1
CP- carbon monophosphide anion -1 Carbon monophosphide
CP+ carbon monophosphide cation +1 Carbon monophosphide
CrH+ protonated chromium +1
CS- carbon monosulfide anion -1 carbon monosulfide
CS+ carbon monosulfide cation +1 carbon monosulfide
CS2- Carbon disulfide anion -1 Carbon disulfide
CS2+ Carbon disulfide cation +1 Carbon disulfide
CSe- Carbon monoselenide anion -1 Carbon monoselenide
CSe+ Carbon monoselenide cation +1 Carbon monoselenide
Cu- Copper atom anion -1 Copper atom
Cu+ Copper atom cation +1 Copper atom
D- Deuterium atom anion -1 Deuterium atom
D+ Deuterium atom cation +1 Deuterium atom
F- Fluorine atom anion -1 Fluorine atom
F+ Fluorine atom cation +1 Fluorine atom
F2- flourine diatomic anion -1 Fluorine diatomic
F2+ flourine diatomic cation +1 Fluorine diatomic
F3- trifluoride anion -1
FCO+ Carbonyl fluoride cation +1 Carbonyl fluoride
FHF- FHF- -1 FHF
FO- flourine oxide anion -1 Oxygen monofluoride
FO+ fluorine monoxide cation +1 Oxygen monofluoride
Ga- Gallium atom anion -1 Gallium atom
Ga+ Gallium atom cation +1 Gallium atom
GaCl+ Gallium monochloride cation +1 Gallium monochloride
GaF+ Gallium monofluoride cation +1 Gallium monofluoride
GaH+ Gallium monohydride cation +1 Gallium monohydride
Ge- Germanium anion -1 Germanium atom
Ge+ Germanium cation +1 Germanium atom
GeF+ Germanium monofluoride cation +1 Germanium monofluoride
GeH+ Germaniun monohyrdide cation +1 germylidene
GeH2- germylene anion -1 germylene
GeH3+ germyl cation +1 Germyl radical
GeO+ Germanium monoxide cation +1 Germanium monoxide
H- Hydrogen atom anion -1 Hydrogen atom
H+ Hydrogen atom cation +1 Hydrogen atom
H2- hydrogen diatomic anion -1 Hydrogen diatomic
H2+ Hydrogen cation +1 Hydrogen diatomic
H2Br+ protonated hydrogen bromide +1
H2Cl+ dihydrogen monochloride cation +1
H2CN+ hydrocyanonium cation +1 H2CN
H2CO- formaldehyde anion -1 Formaldehyde
H2CO+ formaldehyde cation +1 Formaldehyde
H2CONH2+ protonated formamide +1
H2CSH+ Thioformaldehyde, protonated +1
H2F+ dihydrogen fluoride cation +1
H2NCOHNH2+ urea, protonated +1
H2NO3+ Nitric Acid, Protonated +1
H2O- water anion -1 Water
H2O+ water cation +1 Water
H2O2+ Hydrogen peroxide cation +1 Hydrogen peroxide
H2S- Hydrogen sulfide anion -1 Hydrogen sulfide
H2S+ Hydrogen sulfide cation +1 Hydrogen sulfide
H2S2+ hydrogen disulfide cation +1 Disulfane
H2Se+ Hydrogen selenide cation +1 Hydrogen selenide
H3+ hydrogen trimer cation +1
H3CO3+ carbonic acid, protonated +1
H3O+ hydronium cation +1
H3O2+ hydrogen peroxide, protonated +1
H3S+ Sulfonium cation +1
H3Se+ Hydrogen Selenide, protonated +1
HBr- hydrogen bromide anion -1 hydrogen bromide
HBr+ hydrogen bromide cation +1 hydrogen bromide
HCCCN+ Cyanoacetylene cation +1 Cyanoacetylene
HCCF+ fluoroacetylene cation +1 Fluoroacetylene
HCl- hydrogen chloride anion -1 Hydrogen chloride
HCl+ hydrogen chloride cation +1 Hydrogen chloride
HCN- Hydrogen cyanide anion -1 Hydrogen cyanide
HCN+ hydrogen cyanide cation +1 Hydrogen cyanide
HCNH+ HCNH+ +1 HCNH
HCO- formyl anion -1 Formyl radical
HCO+ Formyl cation +1 Formyl radical
HCO2- formate anion -1
HCO3- bicarbonate anion -1
HCS- Thioformyl anion -1 Thioformyl radical
HCS+ Thioformyl cation +1 Thioformyl radical
He- Helium atom anion -1 Helium atom
He+ Helium atom cation +1 Helium atom
He2+ helium dimer cation +1
HeH+ Helium hydride cation +1 Helium hydride
HF- hydrogen fluoride anion -1 Hydrogen fluoride
HF+ hydrogen fluoride cation +1 Hydrogen fluoride
HFCO+ formyl fluoride cation +1 formyl fluoride
HNCNH2+ diiminomethane, protonated +1
HNNO+ Nitrous oxide, N-protonated +1
HNO- Nitrosyl hydride anion -1 Nitrosyl hydride
HNO+ Nitrosyl hydride cation +1 Nitrosyl hydride
HNO2+ nitrous acid cation +1 Nitrous acid
HNS- HNS- -1 HNS
HO2- Hydroperoxy anion -1 Hydroperoxy radical
HO2+ Hydroperoxy cation +1 Hydroperoxy radical
HOBr+ Hypobromous acid cation +1 Hypobromous acid
HOCO+ Hydrocarboxyl cation +1 Hydrocarboxyl radical
HPO+ HPO cation +1 HPO
HS- mercapto anion -1 Mercapto radical
HS+ sulfur monohydride cation +1 Mercapto radical
HSe- selenium monohydride anion -1 Selenium monohydride
HSe+ selenium monohydride cation +1 Selenium monohydride
HSO4- bisulfate anion -1
I- Iodine atom anion -1 Iodine atom
I+ Iodine atom cation +1 Iodine atom
I2+ Iodine diatomic cation +1 Iodine diatomic
K- Potassium atom anion -1 Potassium atom
K+ Potassium atom cation +1 Potassium atom
KH+ Potassium hydrogen cation +1 Potassium hydride
KO+ Potassium monoxide cation +1 Potassium monoxide
Li- Lithium atom anion -1 Lithium atom
Li+ Lithium atom cation +1 Lithium atom
Li2- lithium dimer anion -1 Lithium diatomic
Li2+ lithium diatomic cation +1 Lithium diatomic
Li2O+ dilithium oxide cation +1 dilithium oxide
Li3+ Lithium trimer cation +1 Lithium trimer
LiBr- lithium bromide cation -1 Lithium Bromide
LiBr+ lithium bromide anion +1 Lithium Bromide
LiCl- lithium chloride anion -1 lithium chloride
LiCl+ lithium chloride cation +1 lithium chloride
LiF- lithium fluoride anion -1 lithium fluoride
LiF+ lithium fluoride cation +1 lithium fluoride
LiH- lithium hydride anion -1 Lithium Hydride
LiH+ lithium hydride cation +1 Lithium Hydride
LiN+ Lithium Nitride cation +1 Lithium Nitride
LiO- lithium oxide anion -1 lithium oxide
LiO+ lithium oxide cation +1 lithium oxide
LiS+ Lithium sulfide cation +1 Lithium monosulfide
Mg- Magnesium atom anion -1 Magnesium atom
Mg+ Magnesium atom cation +1 Magnesium atom
Mg2- magnesium dimer anion -1 Magnesium diatomic
Mg2+ magnesium dimer cation +1 Magnesium diatomic
MgCl- magnesium monochloride anion -1 magnesium monochloride
MgCl+ magnesium monochloride cation +1 magnesium monochloride
MgF- magnesium fluoride anion -1 Magnesium monofluoride
MgF+ magnesium fluoride cation +1 Magnesium monofluoride
MgH- magnesium monohydride anion -1 magnesium monohydride
MgH+ magnesium monohydride cation +1 magnesium monohydride
MgO- magnesium oxide anion -1 magnesium oxide
MgO+ magnesium oxide cation +1 magnesium oxide
MgS- magnesium sulfide anion -1 magnesium sulfide
MgS+ magnesium sulfide cation +1 magnesium sulfide
N- Nitrogen atom anion -1 Nitrogen atom
N+ Nitrogen atom cation +1 Nitrogen atom
N2- nitrogen diatomic anion -1 Nitrogen diatomic
N2+ diatomic nitrogen cation +1 Nitrogen diatomic
N2H4+ hydrazine cation +1 Hydrazine
N2H5+ protonated hydrazine +1
N2O- Nitrous oxide anion -1 Nitrous oxide
N2O+ Nitrous oxide cation +1 Nitrous oxide
N3- azide anion -1 azide radical
N3+ azide cation +1 azide radical
Na- Sodium atom anion -1 Sodium atom
Na+ Sodium atom cation +1 Sodium atom
Na2- sodium dimer anion -1 Sodium diatomic
Na2+ sodium dimer cation +1 Sodium diatomic
NaBr- sodium bromide anion -1 Sodium Bromide
NaBr+ sodium bromide cation +1 Sodium Bromide
NaCl- sodium chloride anion -1 Sodium Chloride
NaCl+ sodium chloride cation +1 Sodium Chloride
NaF- sodium fluoride anion -1 sodium fluoride
NaF+ sodium fluoride cation +1 sodium fluoride
NaH- sodium hydride anion -1 sodium hydride
NaH+ sodium hydride cation +1 sodium hydride
NaK+ Sodium Potassium dimer cation +1 Sodium Potassium
NaLi- lithium sodium anion -1 lithium sodium
NaLi+ lithium sodium cation +1 lithium sodium
NaO- sodium oxide anion -1 sodium monoxide
NaO+ sodium oxide cation +1 sodium monoxide
NC4H12+ tetramethyl ammonium cation +1
NCl- nitrogen monochloride anion -1 nitrogen monochloride
NCl+ nitrogen monochloride cation +1 nitrogen monochloride
NCNH3+ Cyanamide, protonated +1
NCO- cyanate -1 isocyanato radical
Ne- Neon atom anion -1 Neon atom
Ne+ Neon atom cation +1 Neon atom
Ne2+ Neon dimer cation +1 Neon dimer
NeH+ neon hydrogen cation +1 neon hydrogen
NF- nitrogen monofluorine anion -1 nitrogen fluoride
NF+ nitrogen monofluoirde cation +1 nitrogen fluoride
NF2+ Difluoroamino cation +1 Difluoroamino radical
NF3- Nitrogen trifluoride anion -1 Nitrogen trifluoride
NF3+ Nitrogen trifluoride cation +1 Nitrogen trifluoride
NF3H+ protonated nitrogen trifluoride +1
NH- Imidogen anion -1 Imidogen
NH+ imidogen cation +1 Imidogen
NH2- amino anion -1 Amino radical
NH2+ Amino cation +1 Amino radical
NH2CONH2+ Urea cation +1 Urea
NH2COOH2+ Carbamic acid, O-protonated +1
NH3- Ammonia anion -1 Ammonia
NH3+ ammonia cation +1 Ammonia
NH3COOH+ protonated Carbamic acid +1
NH4+ ammonium cation +1
NNH+ Dinitrogen monohydride cation +1 Dinitrogen monohydride
NNOH+ Nitrous Oxide, O-protonated +1
NO- nitric oxide anion -1 Nitric oxide
NO+ nitric oxide cation +1 Nitric oxide
NO2- Nitrogen dioxide anion -1 Nitrogen dioxide
NO2+ Nitrogen dioxide cation +1 Nitrogen dioxide
NO3- nitrate anion -1 Nitrogen trioxide
NO3+ nitrogen trioxide cation +1 Nitrogen trioxide
NOH+ nitric oxide O-protonated +1 NOH
NS- nitrogen sulfide anion -1 Mononitrogen monosulfide
NS+ nitrogen sulfide cation +1 Mononitrogen monosulfide
O- Oxygen atom anion -1 Oxygen atom
O+ Oxygen atom cation +1 Oxygen atom
O2- oxygen diatomic anion -1 Oxygen diatomic
O2+ diatomic oxygen cation +1 Oxygen diatomic
O3- Ozone anion -1 Ozone
O3+ Ozone cation +1 Ozone
O3H+ protonated ozone +1
OClO- Chlorine dioxide anion -1 Chlorine dioxide
OClO+ Chlorine dioxide cation +1 Chlorine dioxide
OCS+ Carbonyl sulfide cation +1 Carbonyl sulfide
OH- hydroxide anion -1 Hydroxyl radical
OH+ hydoxyl cation +1 Hydroxyl radical
P- Phosphorus atom anion -1 Phosphorus atom
P+ Phosphorus atom cation +1 Phosphorus atom
P2- phosphorus dimer anion -1 Phosphorus diatomic
P2+ phosphorus dimer cation +1 Phosphorus diatomic
PCl- phosphorus monochloride anion -1 phosphorus chloride
PCl+ phosphorus monochloride cation +1 phosphorus chloride
PF- phosphorus monofluoride anion -1 phosphorus monofluoride
PF+ phosphorus monofluoride cation +1 phosphorus monofluoride
PF6- Hexafluorophosphate ion -1 Hexafluorophosphate neutral
PH- phosphorus monohydride anion -1 phosphorus monohydride
PH+ phosphorus monohydride cation +1 phosphorus monohydride
PH2- Phosphino anion -1 Phosphino radical
PH2+ Phosphino cation +1 Phosphino radical
PH3+ Phosphine cation +1 Phosphine
PH4+ phosphonium cation +1
PN- phosphorus nitride anion -1 Phosphorus mononitride
PN+ phosphorus nitride cation +1 Phosphorus mononitride
PO- phosphorus monoxide anion -1 Phosphorus monoxide
PO+ phosphorus monoxide cation +1 Phosphorus monoxide
PO2- Phosphorus dioxide anion -1 Phosphorus dioxide
PO2+ Phosphorus dioxide cation +1 Phosphorus dioxide
PO4--- phosphate -3
PS- phosphorus monosulfide anion -1 phosphorus sulfide
PS+ phosphorus monosulfide cation +1 phosphorus sulfide
S- Sulfur atom anion -1 Sulfur atom
S+ Sulfur atom cation +1 Sulfur atom
S2- sulfur dimer anion -1 Sulfur diatomic
S2+ sulfur dimer cation +1 Sulfur diatomic
S3- Sulfur trimer anion -1 Sulfur trimer
S3+ Sulfur trimer cation +1 Sulfur trimer
Sc+ Scandium cation +1 Scandium atom
ScH+ Scandium monohydride cation +1 Scandium monohydride
SCl- sulfur monochloride anion -1 sulfur monochloride
SCl+ sulfur monochloride cation +1 sulfur monochloride
SCN- thiocyanide anion -1 thiocyanato radical
Se- Selenium atom anion -1 Selenium atom
Se+ Selenium atom cation +1 Selenium atom
Se2- selenium dimer anion -1 Selenium diatomic
Se2+ selenium dimer cation +1 Selenium diatomic
SeO- selenium monoxide anion -1 Selenium monoxide
SeO+ selenium monoxide cation +1 Selenium monoxide
SeO2+ Selenium dioxide cation +1 Selenium dioxide
SeS- selenium monosulfide anion -1 Selenium monosulfide
SeS+ selenium monosulfide cation +1 Selenium monosulfide
SF- sulfur monofluoride anion -1 Monosulfur monofluoride
SF+ sulfur monofluoride cation +1 Monosulfur monofluoride
SF2- sulfur difluoride anion -1 sulfur difluoride
SF2+ sulfur difluoride cation +1 sulfur difluoride
SF5+ pentafluoro sulfur cation +1 Sulfur pentafluoride
Si- Silicon atom anion -1 Silicon atom
Si+ Silicon atom cation +1 Silicon atom
Si2- silcon dimer anion -1 Silicon diatomic
Si2+ silcon dimer cation +1 Silicon diatomic
SiC- silicon monocarbide anion -1 silicon monocarbide
SiC+ silicon monocarbide cation +1 silicon monocarbide
SiCl- silicon monochloride anion -1 Clorosilylidyne
SiCl+ silicon monochloride cation +1 Clorosilylidyne
SiCl3+ trichlorosilyl cation +1 trichlorosilyl radical
SiF- silicon monofluoride anion -1 silicon monofluoride
SiF+ silicon monofluoride cation +1 silicon monofluoride
SiF2+ Silicon difluoride cation +1 Silicon difluoride
SiF3+ Silicon trifluoride cation +1 Silicon trifluoride radical
SiH- silicon monohydride anion -1 Silylidyne
SiH+ silicon monohydride cation +1 Silylidyne
SiH2- silicon dihydride anion -1 silicon dihydride
SiH2+ silicon dihydride cation +1 silicon dihydride
SiH3- Silyl anion -1 Silyl radical
SiH3+ Silyl cation +1 Silyl radical
SiH4+ Silane cation +1 Silane
SiN- silicon mononitride anion -1 Silicon nitride
SiN+ silicon mononitride cation +1 Silicon nitride
SiO- silicon monoxide anion -1 Silicon monoxide
SiO+ silicon monoxide cation +1 Silicon monoxide
SiP- Silicon monophosphide anion -1 Silicon monophosphide
SiP+ Silicon monophosphide cation +1 Silicon monophosphide
SiS- silicon monosulfide anion -1 silicon monosulfide
SiS+ silicon monosulfide cation +1 silicon monosulfide
SO- sulfur monoxide anion -1 Sulfur monoxide
SO+ sulfur monoxide cation +1 Sulfur monoxide
SO2- Sulfur dioxide anion -1 Sulfur dioxide
SO2+ Sulfur dioxide cation +1 Sulfur dioxide
SO2H+ protonated sulfur dioxide +1
SO3- Sulfur trioxide anion -1 Sulfur trioxide
SO3+ Sulfur trioxide cation +1 Sulfur trioxide
SO4-- sulfate -2
Ti- Titanium atom anion -1 Titanium atom
Ti+ Titanium atom cation +1 Titanium atom
V+ Vanadium atom cation +1 Vanadium atom
Zn- Zinc atom anion -1 Zinc atom
Zn+ Zinc atom cation +1 Zinc atom
ZnF- Zinc monofluoride anion -1 Zinc monofluoride
ZnF+ Zinc monofluoride cation +1 Zinc monofluoride