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Comparison of experiment and theory for rCH

Species with coordinate rCH
Species Name
CH3SeH Methane selenol
H2CO Formaldehyde
H2NCH2COOH Glycine
C3H8O2 Propylene glycol
C4H10O Ethoxy ethane
CH3CONH2 Acetamide
C6H5NH2 aniline
CH3CH2OH Ethanol
HCOOH Formic acid
CH3COOH Acetic acid
CH3OH Methyl alcohol
CH3COCH3 Acetone
CHCl3 Chloroform
CH3SOCH3 Dimethyl sulfoxide
C2H6O2S Dimethyl sulfone
C3H7NO dimethylformamide
C6H6 Benzene
CH3CCl3 Ethane, 1,1,1-trichloro-
CH4 Methane
CH3Br methyl bromide
C2H6 Ethane
C2H4 Ethylene
C2H2 Acetylene
CH3Cl Methyl chloride
CH3I methyl iodide
CH3NH2 methyl amine
HCN Hydrogen cyanide
CH3SH Methanethiol
CH2Br2 dibromomethane
C2H5Br Ethyl bromide
C3H8 Propane
CH3CCH propyne
CH3CH2Cl Ethyl chloride
CH2CHCl Ethene, chloro-
CH2CHF Ethene, fluoro-
CH3CH2NH2 Ethylamine
CH3CN Acetonitrile
CH3CHO Acetaldehyde
CH3CH2SH ethanethiol
CH2Cl2 Methylene chloride
CH2F2 Methane, difluoro-
CHONH2 formamide
CH3SCH3 Dimethyl sulfide
C3H6 Cyclopropane
C2H4O Ethylene oxide
CHBr3 bromoform
CH3CH(CH3)CH3 Isobutane
CH3CHClCH3 Propane, 2-chloro-
CH3CHSHCH3 2-Propanethiol
CH3CHCl2 Ethane, 1,1-dichloro-
CH2CCl2 Ethene, 1,1-dichloro-
CH3COCl Acetyl Chloride
CH3CHF2 Ethane, 1,1-difluoro-
CH2CF2 Ethene, 1,1-difluoro-
CHF2Cl difluorochloromethane
CHF3 Methane, trifluoro-
N(CH3)3 Trimethylamine
CH3NO2 Methane, nitro-
C3H6O Propylene oxide
C(CH3)3NH2 2-Propanamine, 2-methyl-
C4H10O Ethanol, 1,1-dimethyl-
Si(CH3)4 tetramethylsilane
C5H8 1,3-Butadiene, 2-methyl-
C5H6 1-Buten-3-yne, 2-methyl-
CH3CH(CH3)CN Propanenitrile, 2-methyl-
CHOCH(CH3)CH3 Propanal, 2-methyl-
CH3CHClCH2CH3 Butane, 2-chloro-
CH2ClCHClCH3 Propane, 1,2-dichloro-
CH3COCH2CH3 2-Butanone
CH2ClCHCl2 1,1,2-trichloroethane
CHClCCl2 Trichloroethylene
C3H5Cl3 Propane, 1,2,3-trichloro-
C6H5NO2 Nitrobenzene
C6H5CH2CH3 Ethylbenzene
C3H5ClO Oxirane, (chloromethyl)-
CH3CH2CH2CH3 Butane
CH2CHCH2CH3 1-Butene
CH2CHCHO Acrolein
C3H7SH 1-Propanethiol
CH2ClCH2Cl Ethane, 1,2-dichloro-
C3H3N acrylonitrile
C2H8N2 Ethylenediamine
C3H6O 2-Propen-1-ol
C2H6O2 1,2-Ethanediol
C2H2O2 Ethanedial
CH3CHNOH Acetaldoxime
CH3OCHO methyl formate
C6H5Br bromobenzene
C6H5CH3 toluene
C6H5Cl chlorobenzene
C6H10O cyclohexanone
C6H5OH phenol
C5H12 Pentane
CH2ClCH2CH2CH3 Butane, 1-chloro-
C3H2N2 Malononitrile
C3H8O2 Methane, dimethoxy-
CH2CHOCHCH2 Vinyl ether
C4H5N Pyrrole
C4H8O Furan, tetrahydro-
C4H4O Furan
C4H8S Thiophene, tetrahydro-
C4H4S Thiophene
C6H14 Hexane
C4H4N2 Succinonitrile
C4H10O2 Ethane, 1,2-dimethoxy-
C6H12 Cyclohexane
C6H10 cyclohexene
C5H8O 2H-Pyran, 3,4-dihydro-
C5H11N Piperidine
CH3OCH3 Dimethyl ether
CH2C(CH3)CH3 1-Propene, 2-methyl-
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
C5H8O Cyclopentanone
CH3CH2CHO Propanal
C4H9N Pyrrolidine
CH3NHCH3 Dimethylamine
C4H8O2 Ethyl acetate
C5H8 Cyclopentene
C5H10O 2H-Pyran, tetrahydro-
C7H16 heptane
C2H5N Aziridine
CHClCHCl Ethene, 1,2-dichloro-, (Z)-
CHClCHCl Ethene, 1,2-dichloro-, (E)-
CH2O2 Dioxirane
C4H6 Bicyclo[1.1.0]butane
C5H8 Spiropentane
C5H8 Bicyclo[2.1.0]pentane
C8H8 cubane
C7H12 Norbornane
C10H16 adamantane
C6H10 Bicyclo[3.1.0]hexane
C4H8 cyclobutane
C3H6S Thietane
C5H10 Cyclopentane
C3H4N2 1H-Pyrazole
C3H3NO Isoxazole
C3H4N2 1H-Imidazole
C3H3NO Oxazole
C2H3N3 1H-1,2,4-Triazole
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C4H4N2 Pyrazine
C2H5F fluoroethane
C2HF3 Trifluoroethylene
CH2BrF Methane, bromofluoro-
C2H4S Thiirane
CH3CF3 Ethane, 1,1,1-trifluoro-
C4H6O2 2,3-Butanedione
C4H2 Diacetylene
C6H5F Fluorobenzene
CH2CCH2 allene
CH2CO Ketene
C5H12 Propane, 2,2-dimethyl-
C6H6 Fulvene
C4H8O2 1,3-Dioxolane, 2-methyl-
CH3CCCH3 2-Butyne
C3H6O Oxetane
C3H8O2 1,3-Propanediol
C4H8O2 1,3-Dioxane
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl-
C6H5CCH phenylacetylene
CH2ClCH2CH3 Propane, 1-chloro-
CH2SHCH2SH 1,2-Ethanedithiol
CH3OC2H5 Ethane, methoxy-
CH3CH(CH3)ONO Iso-propyl nitrite
Zn(CH3)2 dimethyl zinc
C4H10O Methyl propyl ether
CH2CHOH ethenol
CH3COF Acetyl fluoride
C6H12 2,3-dimethyl-but-2-ene
C5H10O 2-Butanone, 3-methyl-
C5H8 1,4-Pentadiene
CH2ClCHCHCH3 2-Butene, 1-chloro-
C6H8 1,3-Cyclohexadiene
CH3F Methyl fluoride
CH3PH2 Methyl phosphine
C2H3Br vinyl bromide
CH2FCl fluorochloromethane
CH3NC methyl isocyanide
CH3CCl2CH3 Propane, 2,2-dichloro-
C4H10O Propane, 2-methoxy-
CH3NO3 Methyl nitrate
C6H12 (E)-3-methylpent-2-ene
C5H6S Thiophene, 3-methyl-
C2H4F2 1,2-difluoroethane
CH3SCH2CH3 Ethane, (methylthio)-
CH3ONO Methyl nitrite
CH3SSCH3 Disulfide, dimethyl
C5H10 2-Pentene, (Z)-
C4H5N (E)-2-Butenenitrile
C5H12O Butane, 1-methoxy-
C6H8 1,4-Cyclohexadiene
C8H8 cyclooctatetraene
C5H10 2-Pentene, (E)-
C3H6O2 1,3-Dioxolane
C2H3CCH 1-Buten-3-yne
C5H8 Ethenylcyclopropane
C6H8 Bicyclo[3.1.0]hex-2-ene
C3H7N Cyclopropylamine
C5H8O Methyl cyclopropyl ketone
C4H6 Cyclobutene
H2CS Thioformaldehyde
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
C5H4O2 4-Cyclopentene-1,3-dione
CH3SiH3 methyl silane
HCCCN Cyanoacetylene
SiH2(CH3)2 dimethylsilane
C5H8 Cyclobutane, methylene-
C4H6O Cyclobutanone
C5H10S 2H-Thiopyran, tetrahydro-
C2H2F2 Ethene, 1,2-difluoro-, (Z)-
C2H2F2 Ethene, 1,2-difluoro-, (E)-
C5H10 Cyclopropane, 1,1-dimethyl-
C4H6O Furan, 2,5-dihydro-
C4H6S Thiophene, 2,5-dihydro-
C3H5 Allyl radical
CH2NH Methanimine
C2H Ethynyl radical
CH3O Methoxy radical
CH3CH2O Ethoxy radical
CH3 Methyl radical
CH2 Methylene
HCO Formyl radical
C6H8 (Z)-hexa-1,3,5-triene
C2H3 vinyl
HCCF Fluoroacetylene
C3H4 cyclopropene
H2CCCCH2 Butatriene
C4H6 1-Methylcyclopropene
CH Methylidyne
C2H6N2O2 Dimethylnitroamine
CHOCHCHCH3 2-Butenal
C5H7N Cyclobutanecarbonitrile
C3H4O Cyclopropanone
C4H5N Cyclopropanecarbonitrile
C3H4O Methylketene
C4H6 Methylenecyclopropane
C5H6 Cyclopropylacetylene
HCP HCP
CH3CHS Thioacetaldehyde
CH3S thiomethoxy
HCF Fluoromethylene
H2COO dioxymethyl
CH2PH H2CPH
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 302 0.107
PM3 1290 0.158
PM6 1294 0.252
composite G2 993 0.304
G3 1273 0.455
G3B3 1274 0.058
G3MP2 47 0.011
G4 1265 0.063
CBS-Q 1005 0.507
molecular mechanics DREIDING 25 0.008

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1273 0.060 1307 0.063 1318 0.061 1311 0.062 3397 0.159 1317 0.059 1293 0.058 1312 0.060 1294 0.060 1262 0.059 1136 0.040 30 0.010 1305 0.245 1319 0.058 1265 0.061 311 0.067 1301 0.059 1285 0.060 165 0.053 8 0.010 114 0.230 9 0.017 44 0.011 44 0.013 8 0.009 128 0.015
ROHF 7 0.006 31 0.014 34 0.014 20 0.016 37 0.016 37 0.016 37 0.016 37 0.016 20 0.015 7 0.008 1 0.007   14 0.018 37 0.013 37 0.017 13 0.020 14 0.014 14 0.019 13 0.020   2 0.010     3 0.009    
density functional LSDA 1275 0.067 1314 0.062 1308 0.062 1265 0.063 1261 0.058 1277 0.061 1283 0.057 1261 0.057 1276 0.061 1277 0.061 25 0.009 24 0.007 123 0.119 1281 0.062 1276 0.056 19 0.008 1267 0.058 134 0.113 19 0.008 8 0.016 7 0.008 5 0.006 10 0.013 13 0.007 8 0.007  
SVWN 25 0.014 1243 0.252 25 0.013 25 0.013 1232 0.250 123 0.119 1236 0.251 123 0.118 123 0.119 123 0.119 25 0.009 24 0.007 1254 0.248 123 0.120 123 0.118 18 0.007 123 0.120 117 0.121 18 0.008 3 0.004 7 0.008 5 0.006 7 0.012 10 0.007 8 0.007  
BLYP 1263 0.069 1321 0.065 1161 0.068 1307 0.063 2495 0.169 1316 0.060 1311 0.061 1144 0.064 1266 0.061 1242 0.191 25 0.007 24 0.005 123 0.128 1269 0.062 1300 0.060 18 0.005 1056 0.039 76 0.114 18 0.005 8 0.015 7 0.008 5 0.008 10 0.012 13 0.006 8 0.006  
B1B95 1260 0.062 1287 0.060 1281 0.060 1281 0.060 1276 0.057 1281 0.058 1309 0.058 1274 0.058 1262 0.059 1236 0.057 25 0.005 24 0.004 123 0.121 1275 0.058 1275 0.058 27 0.014 1235 0.057 778 0.163 27 0.014 8 0.008 9 0.012 9 0.012 18 0.008 21 0.008 8 0.004  
B3LYP 1320 0.066 1306 0.218 1319 0.060 1317 0.061 1318 0.059 1326 0.059 1319 0.059 1323 0.059 344 0.097 1324 0.184 977 0.205 30 0.002 1312 0.246 1312 0.059 1285 0.094 169 0.053 834 0.113 1295 0.224 151 0.055 8 0.009 114 0.231 9 0.010 44 0.020 47 0.012 8 0.003 128 0.013
B3LYPultrafine 25 0.013 98 0.139 25 0.005 25 0.006 1214 0.111 99 0.132 461 0.077 99 0.131 25 0.004 25 0.005 25 0.004 24 0.002 103 0.129 124 0.124 776 0.062 18 0.003 123 0.125 1211 0.061 18 0.003 3 0.004 7 0.012 5 0.014 7 0.007 10 0.009 8 0.003  
B3PW91 347 0.102 1328 0.060 1327 0.059 1318 0.060 1293 0.058 1318 0.058 1160 0.062 1317 0.058 337 0.097 1240 0.189 25 0.004 24 0.002 123 0.122 1304 0.058 1297 0.114 18 0.002 1055 0.037 325 0.062 18 0.002 8 0.009 7 0.011 5 0.013 10 0.007 13 0.008 8 0.002  
mPW1PW91 412 0.093 1311 0.060 561 0.079 1299 0.060 1299 0.058 1288 0.058 1298 0.058 1308 0.058 1283 0.058 1240 0.188 25 0.004 24 0.003 123 0.122 1288 0.075 850 0.071 18 0.003 1068 0.055 117 0.124 18 0.003 8 0.008 7 0.012 5 0.014 10 0.006 13 0.009 8 0.003  
M06-2X 124 0.134 124 0.134 1030 0.251 124 0.132 1249 0.251 124 0.128 124 0.128 124 0.128 124 0.128 400 0.089 25 0.004 24 0.004 123 0.122 124 0.128 390 0.090 18 0.004 124 0.128 383 0.088 18 0.004 8 0.008 7 0.012 5 0.015 10 0.006 13 0.009 8 0.003  
PBEPBE 350 0.116 1277 0.066 368 0.107 355 0.099 1289 0.058 1285 0.059 1299 0.058 1296 0.058 1285 0.060 1239 0.189 1032 0.200 30 0.008 123 0.125 1236 0.060 1271 0.058 27 0.022 173 0.112 537 0.134 27 0.021 8 0.015 12 0.008 5 0.007 10 0.013 13 0.006 8 0.007 128 0.017
PBEPBEultrafine 25 0.019 98 0.140 25 0.012 25 0.012 1856 0.047 98 0.133 111 0.125 98 0.132 25 0.011 25 0.011 25 0.009 24 0.007 103 0.129 123 0.126 123 0.124 18 0.007 123 0.126 117 0.127 18 0.007 3 0.003 7 0.008 5 0.006 7 0.012 10 0.007 8 0.007  
PBE1PBE 123 0.129 123 0.126 123 0.126 123 0.127 1231 0.252 123 0.122 123 0.122 123 0.121 123 0.121 123 0.121 25 0.004 24 0.002 123 0.121 123 0.122 123 0.121 18 0.002 123 0.122 117 0.124 18 0.002 3 0.005 7 0.011 5 0.012 7 0.007 10 0.008 8 0.002  
HSEh1PBE 124 0.135 1264 0.253 124 0.131 124 0.132 1256 0.250 124 0.127 1259 0.253 124 0.127 124 0.127 124 0.127 25 0.004 24 0.002 123 0.121 124 0.127 1264 0.251 18 0.002 124 0.128 117 0.124 18 0.002 8 0.009 7 0.011 5 0.013 10 0.006 13 0.008 8 0.002  
TPSSh 15 0.022 89 0.147 89 0.144 89 0.146 1290 0.226 89 0.139 1289 0.226 89 0.138 15 0.009 1235 0.227     86 0.141 89 0.139 1289 0.225 13 0.009 89 0.139 89 0.138 13 0.009 3 0.005 7 0.010 5 0.012 7 0.007 10 0.008 8 0.002  
wB97X-D 28 0.015 28 0.008 1327 0.223 28 0.007 1317 0.223 28 0.007 1317 0.224 28 0.007 1324 0.222 28 0.007     1317 0.223 1317 0.224 1324 0.222 14 0.009 28 0.009 1324 0.222 14 0.009 3 0.006 5 0.013 3 0.017 3 0.006 3 0.017 8 0.003  
B97D3 9 0.031 1316 0.227 9 0.013 9 0.012 1313 0.226 9 0.013 9 0.012 9 0.012 1313 0.225 9 0.012     9 0.012 9 0.017 9 0.011 7 0.013 9 0.014 1313 0.225 7 0.013 3 0.001 3 0.012 3 0.012 3 0.001 3 0.012 8 0.004  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 368 0.101 1322 0.062 1318 0.060 1310 0.062 2953 0.169 1315 0.058 3045 0.048 2456 0.163 1290 0.059 1044 0.064 31 0.005 30 0.004 1328 0.243 1317 0.059 1570 0.144 65 0.014 804 0.073 842 0.155 64 0.012 8 0.009 111 0.232 9 0.011 58 0.016 61 0.010 8 0.004 256 0.013
MP2=FULL 346 0.105 897 0.074 561 0.081 558 0.082 1731 0.146 1112 0.063 1145 0.100 1260 0.059 337 0.097 564 0.085 25 0.006 24 0.005 127 0.120 873 0.071 1035 0.142 64 0.013 199 0.117 431 0.080 62 0.013 8 0.009 114 0.228 9 0.014 58 0.015 61 0.010 8 0.006 128 0.013
ROMP2 14 0.018 13 0.013 13 0.013 13 0.013 13 0.014 13 0.016 13 0.015 13 0.014 13 0.014 13 0.015 1 0.016   13 0.015 13 0.014 13 0.015   13 0.013 1 0.015     2 0.001     3 0.005 4 0.005  
MP3 25 0.018 25 0.007 25 0.007 25 0.009 1225 0.060 25 0.006 1279 0.225 25 0.005 25 0.005 25 0.005 25 0.005 24 0.005 103 0.128 103 0.130 103 0.127 18 0.006 25 0.011 25 0.005 8 0.007 5 0.009 7 0.014 5 0.015 7 0.007 10 0.011 8 0.004  
MP3=FULL   28 0.007 28 0.007 28 0.008 1284 0.225 28 0.009 1183 0.233 28 0.007 28 0.007 28 0.008     82 0.143 82 0.145 82 0.141   28 0.010 28 0.010   3 0.004 7 0.017 5 0.019 7 0.007 10 0.013 8 0.006  
MP4 53 0.022 340 0.094 38 0.008 68 0.009 546 0.175 25 0.004 25 0.005 95 0.010 190 0.109 35 0.004 25 0.004 24 0.002 121 0.125 123 0.126 147 0.107 18 0.003 115 0.124 85 0.074 18 0.003 8 0.012 7 0.011 5 0.012 10 0.009 13 0.008 8 0.002  
MP4=FULL 25 0.021 117 0.138 25 0.008 25 0.011 122 0.121 25 0.005 25 0.005 25 0.007 117 0.127 25 0.004 25 0.004 24 0.003 21 0.005 123 0.126 99 0.086 18 0.005 119 0.109 80 0.037 18 0.004 3 0.001 7 0.014 5 0.015 7 0.008 10 0.011 8 0.004  
B2PLYP 89 0.146 89 0.147 89 0.143 89 0.146 1483 0.232 89 0.138 98 0.132 89 0.137 85 0.141 356 0.089 9 0.006 8 0.004 85 0.141 89 0.138 1459 0.211 8 0.004 89 0.139 355 0.089 8 0.004 3 0.005 7 0.013 5 0.015 7 0.006 10 0.011 8 0.004  
B2PLYP=FULL 85 0.150 105 0.135 85 0.146 85 0.149 105 0.127 85 0.141 105 0.127 85 0.141 85 0.141 85 0.140     85 0.141 85 0.141 85 0.140   85 0.142 85 0.140   3 0.006 7 0.014 5 0.016 7 0.006 10 0.011 8 0.004  
B2PLYP=FULLultrafine 36 0.014 36 0.009 36 0.009 36 0.008 976 0.040 36 0.010 36 0.009 36 0.009 36 0.009 36 0.010     36 0.010 36 0.010 36 0.011   36 0.008 36 0.011   3 0.006 5 0.015 3 0.019 3 0.006 3 0.019 8 0.004  
Configuration interaction CID 26 0.018 433 0.090 392 0.094 389 0.095 1069 0.132 54 0.011 42 0.010 426 0.086 37 0.009 35 0.006 25 0.007 24 0.008 21 0.007 40 0.008 40 0.008 18 0.008 25 0.008 25 0.008 8 0.009 3 0.007 7 0.016 5 0.019 7 0.006 10 0.014 8 0.006  
CISD 26 0.018 456 0.088 386 0.094 383 0.095 1071 0.132 58 0.011 34 0.010 361 0.093 37 0.009 35 0.006 25 0.007 24 0.007 21 0.006 40 0.008 40 0.007 18 0.008 25 0.008 25 0.008 8 0.008 3 0.006 7 0.016 5 0.018 7 0.006 10 0.013 8 0.006  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 111 0.062 1229 0.203 501 0.087 518 0.086 1196 0.155 530 0.080 558 0.083 810 0.074 681 0.071 483 0.082 25 0.004 24 0.003 127 0.122 550 0.090 482 0.079 18 0.004 123 0.126 360 0.085 8 0.005 8 0.010 12 0.009 5 0.014 14 0.011 17 0.008 8 0.003  
QCISD(T) 25 0.023 37 0.011 28 0.009 25 0.012 369 0.312 41 0.009 49 0.009 124 0.011 50 0.006 25 0.005 25 0.004 24 0.003 113 0.130 149 0.115 117 0.081 18 0.003 127 0.117 87 0.063 18 0.003 3 0.000 7 0.011 5 0.012 14 0.012 19 0.007 8 0.003  
QCISD(T)=FULL         77 0.149   77 0.149             77 0.151 48 0.066 24 0.012 74 0.138 41 0.010 24 0.012 3 0.001 5 0.015 3 0.018 3 0.001 8 0.012 8 0.004  
QCISD(TQ) 25 0.023 25 0.009 19 0.009 19 0.012 55 0.009 25 0.005 49 0.008 19 0.007 25 0.007 25 0.005 25 0.004 16 0.003 18 0.003 55 0.015 36 0.009 20 0.010 49 0.014 22 0.009 12 0.012         3 0.000    
QCISD(TQ)=FULL         26 0.010   23 0.011             25 0.015 19 0.012 16 0.012 27 0.013 18 0.011 12 0.014         3 0.001    
Coupled Cluster CCD 110 0.062 551 0.084 491 0.087 514 0.086 1755 0.228 486 0.084 433 0.082 541 0.077 213 0.099 217 0.098 25 0.005 24 0.004 127 0.121 531 0.092 196 0.097 18 0.005 135 0.121 128 0.110 8 0.006 8 0.010 9 0.011 9 0.011 48 0.020 51 0.011 8 0.003  
CCSD 25 0.022 34 0.011 25 0.008 25 0.011 662 0.211 41 0.010 46 0.009 94 0.011 44 0.006 344 0.079 25 0.005 24 0.004 121 0.124 142 0.123 402 0.086 54 0.011 119 0.125 353 0.081 32 0.013 3 0.002 7 0.012 5 0.014 7 0.008 12 0.009 8 0.003  
CCSD=FULL 25 0.022 25 0.008 25 0.008 25 0.011 390 0.088 25 0.005 25 0.005 25 0.006 25 0.005 344 0.079 25 0.005 18 0.004 114 0.128 114 0.130 372 0.089 48 0.012 120 0.127 359 0.078 30 0.014 3 0.003 7 0.016 5 0.017 7 0.007 12 0.011 8 0.005  
CCSD(T) 25 0.022 42 0.011 28 0.009 25 0.012 500 0.212 209 0.196 71 0.010 120 0.011 64 0.007 34 0.007 30 0.004 28 0.003 121 0.125 167 0.109 141 0.074 59 0.012 157 0.106 116 0.038 62 0.011 8 0.011 12 0.008 9 0.009 61 0.020 60 0.011 8 0.003  
CCSD(T)=FULL 25 0.022 25 0.009 25 0.009 25 0.012 164 0.108 25 0.005 25 0.005 24 0.005 25 0.006 25 0.004 25 0.005 24 0.003 122 0.118 145 0.116 114 0.044 64 0.012 145 0.101 103 0.009 54 0.012 8 0.011 9 0.013 9 0.012 61 0.019 64 0.010 8 0.004  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1312 0.062 1270 0.061 1317 0.062 1278 0.061 1313 0.062 1317 0.062
ROHF 1 0.012 1 0.014 1 0.010 1 0.011 1 0.007 1 0.007
density functional LSDA 25 0.025 25 0.026 25 0.020 25 0.021 25 0.014 25 0.014
SVWN 25 0.025 25 0.026 25 0.020 25 0.021 25 0.014 25 0.014
BLYP 25 0.020 25 0.020 25 0.013 25 0.014 25 0.014 25 0.014
B1B95 1152 0.039 1063 0.040 67 0.010 59 0.009 67 0.010 67 0.010
B3LYP 1309 0.063 1267 0.062 1307 0.062 1268 0.061 1305 0.061 1303 0.061
B3LYPultrafine 25 0.013 25 0.014 25 0.008 25 0.008 25 0.007 25 0.007
B3PW91 25 0.012 25 0.013 25 0.007 25 0.008 25 0.007 25 0.007
mPW1PW91 25 0.010 25 0.011 25 0.006 25 0.006 25 0.006 25 0.006
M06-2X 25 0.011 25 0.011 25 0.006 25 0.006 25 0.006 25 0.006
PBEPBE 25 0.020 25 0.021 25 0.014 25 0.015 25 0.014 25 0.014
PBEPBEultrafine 25 0.020 25 0.021 25 0.014 25 0.015 25 0.014 25 0.014
PBE1PBE 25 0.012 25 0.013 25 0.007 25 0.008 25 0.006 25 0.006
HSEh1PBE 25 0.012 25 0.013 25 0.007 25 0.008 25 0.006 25 0.006
wB97X-D 28 0.011 26 0.012 28 0.008 26 0.009 28 0.008 28 0.008
Moller Plesset perturbation MP2 1318 0.065 1267 0.061 1305 0.064 1260 0.061 1313 0.063 1315 0.063
MP2=FULL 25 0.019 25 0.013 25 0.011 25 0.006 25 0.012 25 0.012
ROMP2 1 0.035 1 0.028 1 0.028 1 0.021 1 0.029 1 0.029
MP3 25 0.021 25 0.015 25 0.013 25 0.006 25 0.014 25 0.014
MP4 25 0.023 25 0.018 25 0.015 25 0.009 25 0.016 25 0.016
MP4=FULL 25 0.023 25 0.018 25 0.015 25 0.009 25 0.016 25 0.016
B2PLYP 9 0.016 9 0.014 9 0.010 9 0.008 9 0.010 9 0.010
Configuration interaction CID 25 0.019 25 0.013 25 0.011 25 0.005 25 0.012 25 0.012
CISD 25 0.019 25 0.013 25 0.011 25 0.005 25 0.012 25 0.012
Quadratic configuration interaction QCISD 25 0.024 25 0.017 25 0.016 25 0.008 25 0.016 25 0.016
QCISD(T) 25 0.025 25 0.019 25 0.017 25 0.009 25 0.017 25 0.017
QCISD(TQ) 25 0.025 25 0.019 25 0.017 25 0.009 25 0.017 25 0.017
Coupled Cluster CCD 25 0.024 25 0.017 25 0.015 25 0.008 25 0.016 25 0.016
CCSD 25 0.024 25 0.017 25 0.016 25 0.008 25 0.016 25 0.016
CCSD=FULL 25 0.024 25 0.017 25 0.016 25 0.008 25 0.016 25 0.016
CCSD(T) 25 0.025 25 0.019 25 0.017 25 0.009 25 0.017 25 0.017
CCSD(T)=FULL 25 0.025 25 0.019 25 0.017 25 0.009 25 0.017 25 0.017
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.