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Comparison of experiment and theory for rCC

Species with coordinate rCC
Species Name
NH3NH3 Ammonia Dimer
H2NCH2COOH Glycine
CH3CH(NH2)COOH Alanine
C3H8O2 Propylene glycol
C4H10O Ethoxy ethane
CH3CONH2 Acetamide
C6H5NH2 aniline
CH3CH2OH Ethanol
CH3COOH Acetic acid
C4H4N2O2 Uracil
CH3COCH3 Acetone
C6H6 Benzene
CH3CCl3 Ethane, 1,1,1-trichloro-
C2H6 Ethane
C2H4 Ethylene
C2H2 Acetylene
C2H5Br Ethyl bromide
C3H8 Propane
CH3CCH propyne
CH3CH2Cl Ethyl chloride
CH2CHCl Ethene, chloro-
CH2CHF Ethene, fluoro-
CH3CH2NH2 Ethylamine
CH3CN Acetonitrile
CH3CHO Acetaldehyde
CH3CH2SH ethanethiol
C3H6 Cyclopropane
C2H4O Ethylene oxide
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-
C3H6O Propylene oxide
C(CH3)3NH2 2-Propanamine, 2-methyl-
C4H10O Ethanol, 1,1-dimethyl-
CF3COOH trifluoroacetic acid
C2F6 hexafluoroethane
C3F8 perfluoropropane
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
HOCH2COOH Hydroxyacetic acid
CF2CCl2 difluorodichloroethylene
ClCOClCO Oxalyl chloride
C10H8 naphthalene
C12H10 biphenyl
C9H8 Indene
C3H5Cl3 Propane, 1,2,3-trichloro-
C6H5NO2 Nitrobenzene
C6H5CH2CH3 Ethylbenzene
C6H5CN phenyl cyanide
C3H5ClO Oxirane, (chloromethyl)-
CH3CH2CH2CH3 Butane
CH2CHCH2CH3 1-Butene
CH2CHCHCH2 1,3-Butadiene
CHCCH2CH3 1-Butyne
CH2CHCHO Acrolein
C3H7SH 1-Propanethiol
C3H5Cl 1-Propene, 3-chloro-
CH2ClCH2Cl Ethane, 1,2-dichloro-
C3H3N acrylonitrile
C2H8N2 Ethylenediamine
C3H6O 2-Propen-1-ol
C2H6O2 1,2-Ethanediol
C2H2O2 Ethanedial
CH3CHNOH Acetaldoxime
C4H2O3 Maleic Anhydride
C6H5Br bromobenzene
C6H5CH3 toluene
C6H5Cl chlorobenzene
C6H10O cyclohexanone
C6H5OH phenol
C5H12 Pentane
CH2ClCH2CH2CH3 Butane, 1-chloro-
C3H2N2 Malononitrile
CH2CHOCHCH2 Vinyl ether
C4H5N Pyrrole
C4H8O Furan, tetrahydro-
C4H4O Furan
C4H8S Thiophene, tetrahydro-
C4H4S Thiophene
C6H14 Hexane
C5H9N Pentanenitrile
C4H4N2 Succinonitrile
C4H10O2 Ethane, 1,2-dimethoxy-
C6H12 Cyclohexane
C6H10 cyclohexene
C5H5N Pyridine
C5H8O 2H-Pyran, 3,4-dihydro-
C5H11N Piperidine
CH2CHCH3 Propene
CH2C(CH3)CH3 1-Propene, 2-methyl-
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
C2F4 Tetrafluoroethylene
C5H8O Cyclopentanone
CH3CH2CHO Propanal
C4H9N Pyrrolidine
C2Cl4 Tetrachloroethylene
C4H8O2 Ethyl acetate
C5H8 Cyclopentene
C5H10O 2H-Pyran, tetrahydro-
C7H16 heptane
C2H2O4 Oxalic Acid
C2H5N Aziridine
CHClCHCl Ethene, 1,2-dichloro-, (Z)-
CHClCHCl Ethene, 1,2-dichloro-, (E)-
C4H6 Bicyclo[1.1.0]butane
C5H8 Spiropentane
C5H8 Bicyclo[2.1.0]pentane
C12H8 biphenylene
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
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C4H4N2 Pyrazine
C2H5F fluoroethane
CF3CN Acetonitrile, trifluoro-
C2HF3 Trifluoroethylene
C6F6 hexafluorobenzene
C2H4S Thiirane
CH3CF3 Ethane, 1,1,1-trifluoro-
C4H6O2 2,3-Butanedione
C4H2 Diacetylene
C2N2 Cyanogen
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
C3O2 Carbon suboxide
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
C5H6 1,3-Cyclopentadiene
C4H10O Methyl propyl ether
CH2CHOH ethenol
CH3COF Acetyl fluoride
CH2CHCHClCH3 1-Butene, 3-chloro-
C6H12 2,3-dimethyl-but-2-ene
C5H10O 2-Butanone, 3-methyl-
CH3CHCHCH3 2-Butene, (Z)-
CH2CCHCH3 1,2-Butadiene
C5H8 1,4-Pentadiene
CH2ClCHCHCH3 2-Butene, 1-chloro-
C6H8 1,3-Cyclohexadiene
C2H3Br vinyl bromide
HCCCl Chloroacetylene
CH3CCl2CH3 Propane, 2,2-dichloro-
C5H8 1,2-Butadiene, 3-methyl-
C4H10O Propane, 2-methoxy-
C6H12 (E)-3-methylpent-2-ene
C5H6S Thiophene, 3-methyl-
CH3CHCHCH3 2-Butene, (E)-
C2H4F2 1,2-difluoroethane
CH3SCH2CH3 Ethane, (methylthio)-
C2H5NO3 Nitric acid, ethyl ester
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
C4F6 perfluorobutadiene
C2H3CCH 1-Buten-3-yne
C2F2 difluoroacetylene
C5H8 Ethenylcyclopropane
C6H8 Bicyclo[3.1.0]hex-2-ene
C3H7N Cyclopropylamine
C5H8O Methyl cyclopropyl ketone
C4H6 Cyclobutene
C6H8 Bicyclo[2.1.1]hex-2-ene
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
C5H4O2 4-Cyclopentene-1,3-dione
HCCCN Cyanoacetylene
C4N2 2-Butynedinitrile
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
C2H Ethynyl radical
CH3CH2O Ethoxy radical
C6H8 (Z)-hexa-1,3,5-triene
C2H3 vinyl
HCCF Fluoroacetylene
C3H4 cyclopropene
H2CCCCH2 Butatriene
C4H6 1-Methylcyclopropene
CHOCHCHCH3 2-Butenal
C5H7N Cyclobutanecarbonitrile
C3H4O Cyclopropanone
C5H6 Bicyclo[2.1.0]pent-2-ene
C4H5N Cyclopropanecarbonitrile
C4H5NO Isoxazole, 5-methyl-
C3H4O Methylketene
C4H6 Methylenecyclopropane
C5H6 Cyclopropylacetylene
CH3CHS Thioacetaldehyde
C2Cl2 dichloroacetylene
C2 Carbon diatomic
C3 carbon trimer
C4 Carbon tetramer
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile
C(CN)4 tetracyanomethane
C4H5NO 3-Methylisoxazole
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 174 0.217
PM3 699 0.174
PM6 667 0.283
composite G2 562 0.152
G3 691 0.252
G3B3 685 0.115
G3MP2 26 0.262
G4 661 0.110
CBS-Q 484 0.287
molecular mechanics DREIDING 17 0.029

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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 689 0.110 708 0.122 702 0.105 711 0.108 1721 0.170 709 0.108 709 0.129 704 0.109 704 0.109 674 0.112 584 0.020 14 0.480 714 0.264 718 0.107 690 0.111 77 0.213 687 0.112 680 0.133 40 0.410 20 0.072 9 0.028 9 0.024 1 0.024 36 0.008
ROHF 6 0.035 17 0.042 17 0.042 16 0.043 18 0.046 17 0.048 17 0.047 17 0.049 10 0.060 6 0.037 2 0.042   6 0.050 17 0.047 17 0.050 5 0.071 8 0.065 8 0.067 5 0.071          
density functional LSDA 695 0.099 713 0.100 713 0.100 697 0.105 697 0.105 704 0.105 706 0.100 696 0.106 703 0.106 704 0.106 10 0.030 8 0.018 98 0.177 709 0.104 708 0.107 3 0.020 679 0.106 72 0.208 3 0.020   1 0.009 1 0.018 1 0.017  
SVWN 10 0.021 681 0.254 10 0.024 10 0.022 678 0.257 98 0.173 678 0.257 98 0.174 98 0.174 98 0.176 10 0.030 8 0.018 657 0.256 98 0.171 98 0.177 3 0.020 85 0.190 75 0.203 3 0.020   1 0.009 1 0.018 1 0.017  
BLYP 686 0.112 701 0.105 598 0.112 702 0.107 1335 0.196 713 0.106 699 0.109 598 0.115 683 0.108 659 0.206 10 0.021 8 0.013 98 0.198 685 0.107 699 0.137 3 0.004 540 0.035 34 0.128 3 0.004   1 0.003 1 0.006 1 0.005  
B1B95 702 0.104 712 0.112 712 0.112 712 0.119 709 0.121 712 0.121 717 0.123 707 0.121 705 0.122 682 0.125 10 0.027 8 0.015 98 0.199 712 0.120 712 0.125 6 0.036 663 0.130 397 0.128 6 0.036   2 0.009 2 0.014 1 0.018  
B3LYP 703 0.107 711 0.209 699 0.102 700 0.105 713 0.121 717 0.104 721 0.117 701 0.105 206 0.192 721 0.195 487 0.201 14 0.405 717 0.262 719 0.103 701 0.184 42 0.305 420 0.160 700 0.254 40 0.360 20 0.073 9 0.036 9 0.029 1 0.014 36 0.006
B3LYPultrafine 10 0.025 53 0.199 10 0.025 10 0.021 636 0.119 51 0.147 226 0.119 51 0.148 10 0.023 10 0.023 10 0.024 11 0.323 60 0.250 87 0.201 394 0.100 3 0.011 74 0.230 643 0.090 3 0.011   1 0.006 1 0.015 1 0.014  
B3PW91 227 0.182 700 0.102 689 0.102 696 0.105 674 0.116 689 0.115 596 0.115 689 0.105 192 0.198 652 0.204 10 0.024 8 0.012 98 0.197 689 0.105 682 0.121 3 0.013 539 0.033 108 0.083 3 0.013   1 0.008 1 0.016 1 0.015  
mPW1PW91 259 0.169 707 0.101 361 0.139 707 0.104 694 0.104 698 0.104 704 0.105 707 0.104 696 0.105 658 0.203 10 0.025 8 0.014 98 0.196 703 0.103 460 0.169 3 0.015 559 0.085 77 0.226 3 0.015   1 0.010 1 0.017 1 0.017  
M06-2X 99 0.178 99 0.177 581 0.276 99 0.186 676 0.263 99 0.189 99 0.192 99 0.189 99 0.190 181 0.144 10 0.025 8 0.013 98 0.193 99 0.188 178 0.147 3 0.014 81 0.213 155 0.158 3 0.014   1 0.010 1 0.018 1 0.017  
PBEPBE 228 0.180 686 0.114 224 0.176 223 0.181 683 0.121 690 0.105 699 0.119 693 0.104 699 0.104 669 0.205 527 0.194 14 0.377 93 0.196 670 0.106 686 0.106 6 0.041 98 0.194 211 0.233 6 0.041   1 0.001 1 0.007 1 0.006 36 0.011
PBEPBEultrafine 10 0.025 56 0.220 10 0.025 10 0.021 941 0.081 50 0.147 53 0.191 50 0.147 10 0.020 10 0.020 10 0.021 14 0.381 60 0.243 86 0.196 86 0.205 3 0.006 69 0.230 73 0.281 3 0.006   1 0.001 1 0.007 1 0.006  
PBE1PBE 98 0.179 98 0.176 98 0.176 98 0.187 680 0.263 98 0.189 98 0.193 98 0.189 98 0.190 98 0.192 10 0.025 8 0.013 98 0.214 98 0.187 98 0.195 3 0.014 85 0.210 75 0.225 3 0.014   1 0.009 1 0.016 1 0.016  
HSEh1PBE 99 0.178 691 0.258 99 0.175 99 0.186 680 0.263 99 0.188 692 0.262 99 0.188 99 0.189 99 0.191 10 0.025 8 0.013 98 0.193 99 0.186 691 0.261 3 0.014 86 0.246 76 0.224 3 0.014   1 0.009 1 0.017 1 0.016  
TPSSh 5 0.030 55 0.235 55 0.233 55 0.247 676 0.252 55 0.251 676 0.252 55 0.251 5 0.014 648 0.251     51 0.301 55 0.249 676 0.251 2 0.015 54 0.265 49 0.282 2 0.015   1 0.005 1 0.013 1 0.012  
wB97X-D 16 0.051 16 0.052 699 0.245 16 0.049 699 0.246 16 0.049 699 0.246 16 0.050 699 0.245 16 0.049     699 0.245 699 0.246 699 0.245 2 0.015 16 0.049 699 0.245 2 0.015       1 0.017  
B97D3 2 0.048 697 0.249 2 0.016 2 0.008 697 0.249 2 0.021 2 0.023 2 0.023 697 0.248 2 0.020     2 0.024 2 0.021 2 0.021 1 0.007 2 0.022 694 0.248 1 0.007       1 0.008  
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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 233 0.188 718 0.117 695 0.105 700 0.108 1512 0.184 698 0.105 1508 0.082 1332 0.235 704 0.104 514 0.120 10 0.026 14 0.398 723 0.257 718 0.103 805 0.103 24 0.333 395 0.141 415 0.140 24 0.336 19 0.070 11 0.043 11 0.032 1 0.006 72 0.011
MP2=FULL 224 0.191 490 0.125 384 0.139 386 0.143 853 0.099 567 0.116 587 0.115 679 0.106 198 0.194 260 0.168 10 0.028 8 0.011 101 0.195 475 0.127 580 0.119 24 0.333 121 0.251 164 0.150 23 0.342 20 0.068 11 0.042 11 0.031 1 0.010 36 0.011
ROMP2 9 0.062 7 0.064 7 0.064 7 0.068 7 0.071 7 0.071 7 0.070 7 0.073 7 0.074 7 0.074 2 0.045   5 0.045 7 0.076 7 0.073   7 0.074 2 0.044         1 0.006  
MP3 10 0.029 10 0.028 10 0.028 10 0.024 626 0.113 10 0.023 668 0.252 10 0.022 10 0.023 10 0.025 10 0.025 8 0.011 60 0.253 60 0.263 60 0.262 3 0.011 10 0.022 10 0.025 1 0.006   1 0.003 1 0.011 1 0.009  
MP3=FULL   11 0.024 11 0.023 11 0.019 673 0.250 11 0.021 623 0.260 11 0.020 11 0.020 11 0.023     50 0.277 50 0.269 50 0.275   9 0.019 9 0.028     1 0.002 1 0.013 1 0.013  
MP4 29 0.037 148 0.092 21 0.029 50 0.022 220 0.184 10 0.022 10 0.022 17 0.025 85 0.105 21 0.018 10 0.023 8 0.010 64 0.185 62 0.132 83 0.171 3 0.008 54 0.141 47 0.224 3 0.007   1 0.010 1 0.003 1 0.001  
MP4=FULL 10 0.030 66 0.185 10 0.031 10 0.027 68 0.178 10 0.023 10 0.022 10 0.022 65 0.190 10 0.025 10 0.024 8 0.009 9 0.025 64 0.118 53 0.124 3 0.010 58 0.185 42 0.187 3 0.009   1 0.009 1 0.005 1 0.005  
B2PLYP 59 0.236 59 0.231 59 0.229 59 0.244 723 0.253 59 0.246 65 0.239 59 0.245 58 0.248 138 0.165 3 0.040 1 0.011 58 0.254 59 0.243 704 0.245 1 0.012 57 0.258 136 0.171 1 0.012   1 0.002 1 0.012 1 0.011  
B2PLYP=FULL 58 0.238 67 0.217 58 0.231 58 0.246 67 0.230 58 0.248 67 0.235 58 0.247 58 0.248 58 0.251     58 0.254 58 0.245 58 0.254   56 0.260 56 0.263     1 0.003 1 0.013 1 0.012  
B2PLYP=FULLultrafine 18 0.155 18 0.159 18 0.159 18 0.157 474 0.035 18 0.158 18 0.158 18 0.158 18 0.158 18 0.158     18 0.159 18 0.155 18 0.160   13 0.177 18 0.159         1 0.012  
Configuration interaction CID 17 0.027 273 0.165 229 0.177 231 0.188 538 0.163 21 0.023 18 0.022 208 0.197 22 0.017 21 0.021 10 0.027 8 0.014 9 0.027 12 0.018 10 0.027 3 0.016 10 0.020 10 0.027 1 0.011   1 0.003 1 0.017 1 0.016  
CISD 17 0.027 264 0.166 229 0.179 231 0.184 532 0.190 14 0.019 12 0.020 203 0.194 22 0.017 21 0.020 10 0.026 8 0.014 9 0.026 12 0.018 12 0.185 3 0.015 10 0.019 10 0.026 1 0.009   1 0.002 1 0.016 1 0.014  
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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 61 0.038 634 0.168 313 0.152 338 0.153 580 0.116 328 0.153 280 0.167 410 0.141 350 0.106 204 0.140 10 0.021 8 0.010 94 0.205 300 0.176 207 0.147 3 0.009 74 0.228 136 0.172 1 0.001   1 0.006 1 0.008 1 0.006  
QCISD(T) 10 0.030 12 0.031 10 0.030 10 0.026 153 0.170 10 0.019 13 0.021 31 0.115 19 0.016 10 0.020 10 0.020 8 0.010 64 0.240 78 0.216 60 0.197 3 0.007 61 0.234 42 0.278 3 0.006   1 0.011 1 0.003 1 0.001  
QCISD(T)=FULL         40 0.164   40 0.167             38 0.151 23 0.138 4 0.035 30 0.152 15 0.120 4 0.036       1 0.005  
QCISD(TQ) 10 0.030 10 0.029 9 0.030 9 0.027 26 0.267 10 0.019 20 0.105 9 0.020 10 0.019 8 0.021 8 0.021 2 0.004 6 0.011 24 0.263 7 0.030 4 0.037 19 0.032 5 0.049 2 0.003          
QCISD(TQ)=FULL         7 0.173   5 0.044             9 0.152 3 0.042 3 0.040 7 0.043 3 0.041 2 0.049          
Coupled Cluster CCD 59 0.038 342 0.147 304 0.155 332 0.156 892 0.221 298 0.160 236 0.181 309 0.160 123 0.188 111 0.187 10 0.024 8 0.011 90 0.210 277 0.183 114 0.189 3 0.010 69 0.237 61 0.247 1 0.004   5 0.011 5 0.007 1 0.009  
CCSD 10 0.030 12 0.029 10 0.028 10 0.024 250 0.126 10 0.019 16 0.302 17 0.015 18 0.016 121 0.084 10 0.021 8 0.010 87 0.213 93 0.201 173 0.151 20 0.371 60 0.246 124 0.176 8 0.025   1 0.006 1 0.009 1 0.007  
CCSD=FULL 10 0.029 10 0.028 10 0.028 10 0.024 166 0.153 10 0.020 13 0.335 10 0.019 10 0.019 121 0.084 10 0.023 5 0.013 78 0.224 83 0.212 150 0.161 19 0.379 56 0.261 122 0.165 8 0.023   1 0.004 1 0.011 1 0.011  
CCSD(T) 10 0.030 20 0.327 10 0.030 10 0.026 234 0.183 52 0.099 19 0.019 31 0.082 22 0.016 14 0.020 12 0.019 8 0.010 68 0.236 79 0.118 77 0.176 18 0.301 71 0.216 45 0.197 14 0.030   12 0.043 11 0.033 1 0.001  
CCSD(T)=FULL 10 0.030 10 0.029 10 0.029 10 0.026 90 0.200 10 0.019 10 0.019 8 0.011 10 0.019 10 0.021 10 0.021 8 0.009 71 0.176 85 0.205 61 0.169 15 0.027 69 0.198 45 0.248 13 0.022   12 0.042 12 0.030 1 0.005  
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(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 711 0.140 699 0.141 718 0.139 706 0.139 718 0.138 718 0.138
ROHF 2 0.009 2 0.014 2 0.018 2 0.028 2 0.024 2 0.025
density functional LSDA 10 0.035 10 0.029 10 0.026 10 0.019 10 0.021 10 0.021
SVWN 10 0.035 10 0.029 10 0.026 10 0.019 10 0.021 10 0.021
BLYP 10 0.044 10 0.036 10 0.035 10 0.026 10 0.031 10 0.031
B1B95 591 0.077 554 0.058 28 0.018 22 0.014 28 0.016 28 0.016
B3LYP 706 0.110 694 0.109 707 0.108 695 0.108 706 0.107 709 0.106
B3LYPultrafine 10 0.035 10 0.028 10 0.027 10 0.021 10 0.024 10 0.024
B3PW91 10 0.031 10 0.025 10 0.023 10 0.019 10 0.022 10 0.022
mPW1PW91 10 0.029 10 0.023 10 0.022 10 0.019 10 0.021 10 0.021
M06-2X 10 0.028 10 0.023 10 0.021 10 0.019 10 0.021 10 0.021
PBEPBE 10 0.038 10 0.030 10 0.028 10 0.021 10 0.026 10 0.026
PBEPBEultrafine 10 0.038 10 0.031 10 0.028 10 0.021 10 0.026 10 0.026
PBE1PBE 10 0.029 10 0.023 10 0.022 10 0.018 10 0.021 10 0.021
HSEh1PBE 10 0.029 10 0.023 10 0.022 10 0.018 10 0.021 10 0.021
wB97X-D 16 0.053 16 0.052 16 0.049 16 0.050 16 0.048 16 0.048
Moller Plesset perturbation MP2 718 0.146 706 0.139 706 0.163 685 0.159 715 0.111 718 0.111
MP2=FULL 10 0.052 10 0.032 10 0.038 10 0.023 10 0.037 10 0.037
ROMP2 2 0.008 2 0.012 2 0.007 2 0.029 2 0.010 2 0.010
MP3 10 0.050 10 0.031 10 0.038 10 0.022 10 0.036 10 0.036
MP4 10 0.055 10 0.035 10 0.042 10 0.024 10 0.039 10 0.039
MP4=FULL 10 0.055 10 0.035 10 0.042 10 0.024 10 0.039 10 0.039
B2PLYP 3 0.023 3 0.022 3 0.019 3 0.026 3 0.022 3 0.022
Configuration interaction CID 10 0.045 10 0.026 10 0.032 10 0.020 10 0.031 10 0.030
CISD 10 0.045 10 0.027 10 0.032 10 0.020 10 0.031 10 0.030
Quadratic configuration interaction QCISD 10 0.054 10 0.032 10 0.040 10 0.021 10 0.038 10 0.038
QCISD(T) 10 0.057 10 0.035 10 0.043 10 0.022 10 0.040 10 0.040
QCISD(TQ) 10 0.057 10 0.036 10 0.043 10 0.022 10 0.041 10 0.040
Coupled Cluster CCD 10 0.053 10 0.032 10 0.039 10 0.022 10 0.037 10 0.037
CCSD 10 0.054 10 0.032 10 0.040 10 0.020 10 0.038 10 0.037
CCSD=FULL 10 0.054 10 0.032 10 0.040 10 0.020 10 0.037 10 0.037
CCSD(T) 10 0.057 10 0.035 10 0.042 10 0.022 10 0.040 10 0.040
CCSD(T)=FULL 10 0.057 10 0.035 10 0.042 10 0.022 10 0.040 10 0.040
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.