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Comparison of experiment and theory for rCO

Species with coordinate rCO
Species Name
H2CO Formaldehyde
H2NCH2COOH Glycine
CH3CH(NH2)COOH Alanine
NH2CONH2 Urea
C3H8O2 Propylene glycol
C4H10O Ethoxy ethane
CH3CONH2 Acetamide
CH3CH2OH Ethanol
HCOOH Formic acid
CH3COOH Acetic acid
C4H4N2O2 Uracil
CH3OH Methyl alcohol
CH3COCH3 Acetone
C3H7NO dimethylformamide
CH3CHO Acetaldehyde
CHONH2 formamide
HNCO Isocyanic acid
C2H4O Ethylene oxide
CH3COCl Acetyl Chloride
CCl2O Phosgene
C3H6O Propylene oxide
C4H10O Ethanol, 1,1-dimethyl-
CF3COOH trifluoroacetic acid
CHOCH(CH3)CH3 Propanal, 2-methyl-
CH3COCH2CH3 2-Butanone
HOCH2COOH Hydroxyacetic acid
ClCOClCO Oxalyl chloride
C6H5OCH3 Anisole
C3H5ClO Oxirane, (chloromethyl)-
CH2CHCHO Acrolein
C3H6O 2-Propen-1-ol
C2H6O2 1,2-Ethanediol
C2H2O2 Ethanedial
CH3OCHO methyl formate
C4H2O3 Maleic Anhydride
C6H10O cyclohexanone
C6H5OH phenol
C3H8O2 Methane, dimethoxy-
CH2CHOCHCH2 Vinyl ether
C4H8O Furan, tetrahydro-
C4H4O Furan
C4H10O2 Ethane, 1,2-dimethoxy-
C5H8O 2H-Pyran, 3,4-dihydro-
C3H6O3 1,3,5-Trioxane
CH3OCH3 Dimethyl ether
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
C5H8O Cyclopentanone
CH3CH2CHO Propanal
HCONHCH3 N-methylformamide
CO2 Carbon dioxide
C4H8O2 Ethyl acetate
C5H10O 2H-Pyran, tetrahydro-
C2H2O4 Oxalic Acid
CH2O2 Dioxirane
C3H3NO Isoxazole
C3H3NO Oxazole
CF2O Carbonic difluoride
CF3OF Trifluoromethylhypofluorite
C4H6O2 2,3-Butanedione
CH2CO Ketene
OCS Carbonyl sulfide
C4H8O2 1,3-Dioxolane, 2-methyl-
C3H6O Oxetane
C3H8O2 1,3-Propanediol
C3O2 Carbon suboxide
C4H8O2 1,3-Dioxane
CH3OC2H5 Ethane, methoxy-
CH3CH(CH3)ONO Iso-propyl nitrite
C4H10O Methyl propyl ether
CH2CHOH ethenol
CH3COF Acetyl fluoride
C5H10O 2-Butanone, 3-methyl-
CH3OCl methyl hypochlorite
C4H10O Propane, 2-methoxy-
CH3NO3 Methyl nitrate
CH3ONO Methyl nitrite
C2H5NO3 Nitric acid, ethyl ester
C5H12O Butane, 1-methoxy-
CO Carbon monoxide
C3H6O2 1,3-Dioxolane
C5H8O Methyl cyclopropyl ketone
C5H4O2 4-Cyclopentene-1,3-dione
C4H6O Cyclobutanone
HFCO formyl fluoride
OCSe Carbonyl selenide
C4H6O Furan, 2,5-dihydro-
FCO Carbonyl fluoride
CH3O Methoxy radical
CH3CH2O Ethoxy radical
HOCO Hydrocarboxyl radical
HCO Formyl radical
CHOCHCHCH3 2-Butenal
C3H4O Cyclopropanone
C4H5NO Isoxazole, 5-methyl-
C3H4O Methylketene
Fe(CO)5 Iron pentacarbonyl
C2H4O4 Formic acid dimer
C4H5NO 3-Methylisoxazole
H2COO dioxymethyl
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 62 0.058
PM3 159 0.037
PM6 156 0.158
composite G2 145 0.049
G3 157 0.283
G3B3 165 0.035
G3MP2 7 0.023
G4 156 0.036
CBS-Q 132 0.309
molecular mechanics DREIDING 3 0.016

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 172 0.046 172 0.038 172 0.038 171 0.036 410 0.048 173 0.040 169 0.040 178 0.042 170 0.042 172 0.043 117 0.030 6 0.026 178 0.141 173 0.041 168 0.042 49 0.031 165 0.040 154 0.037 29 0.031 3 0.029 3 0.023 3 0.027 3 0.025 12 0.023
ROHF 2 0.063 10 0.046 10 0.046 8 0.047 12 0.034 11 0.034 11 0.034 11 0.038 8 0.037 2 0.031     5 0.040 11 0.035 11 0.037 7 0.038 7 0.035 7 0.037 7 0.038   1 0.019 1 0.025    
density functional LSDA 165 0.063 169 0.042 169 0.042 161 0.041 161 0.037 165 0.037 165 0.036 161 0.037 165 0.037 164 0.038 4 0.005 4 0.005 39 0.066 165 0.037 165 0.037 6 0.007 157 0.038 36 0.053 6 0.007   1 0.008 1 0.001 3 0.000  
SVWN 4 0.062 158 0.144 4 0.023 4 0.027 158 0.142 39 0.068 158 0.144 39 0.067 39 0.067 39 0.068 4 0.005 4 0.005 144 0.148 39 0.068 39 0.066 4 0.005 32 0.074 29 0.055 4 0.004   1 0.008 1 0.001 3 0.000  
BLYP 167 0.086 172 0.062 145 0.063 167 0.061 327 0.054 168 0.041 167 0.042 144 0.042 165 0.040 168 0.039 4 0.009 4 0.009 39 0.074 167 0.040 168 0.039 4 0.008 116 0.023 19 0.011 4 0.009   1 0.018 1 0.009 3 0.011  
B1B95 164 0.060 167 0.044 167 0.044 167 0.042 169 0.035 167 0.035 167 0.035 167 0.036 167 0.035 163 0.036 4 0.009 4 0.009 39 0.068 167 0.035 167 0.036 8 0.012 152 0.036 113 0.114 8 0.012   3 0.007 3 0.009 2 0.006  
B3LYP 173 0.068 172 0.054 172 0.049 172 0.047 182 0.034 173 0.035 174 0.035 183 0.034 80 0.050 181 0.034 99 0.011 6 0.004 176 0.141 169 0.035 166 0.035 30 0.019 112 0.042 164 0.064 27 0.020 3 0.005 3 0.005 3 0.002 3 0.002 12 0.005
B3LYPultrafine 4 0.059 24 0.094 4 0.022 4 0.027 164 0.036 24 0.088 58 0.057 24 0.088 4 0.003 4 0.003 4 0.004 4 0.004 26 0.083 34 0.074 94 0.045 4 0.005 31 0.077 150 0.028 4 0.005   1 0.005 1 0.003 3 0.002  
B3PW91 75 0.080 171 0.047 171 0.047 171 0.044 170 0.035 172 0.035 150 0.037 172 0.035 75 0.051 167 0.036 4 0.006 4 0.006 39 0.069 172 0.035 172 0.035 4 0.006 116 0.011 52 0.014 4 0.006   1 0.005 1 0.003 3 0.003  
mPW1PW91 78 0.075 167 0.044 87 0.054 168 0.043 170 0.036 168 0.035 168 0.035 168 0.036 165 0.036 167 0.036 4 0.008 4 0.008 39 0.068 166 0.036 119 0.041 4 0.008 137 0.038 32 0.055 4 0.008   1 0.002 1 0.005 3 0.005  
M06-2X 40 0.085 40 0.074 147 0.073 40 0.071 158 0.146 40 0.068 40 0.068 40 0.068 40 0.068 75 0.051 4 0.009 4 0.009 39 0.068 40 0.068 74 0.051 4 0.009 32 0.075 63 0.041 4 0.009   1 0.001 1 0.007 3 0.007  
PBEPBE 76 0.092 167 0.056 69 0.069 69 0.068 172 0.037 167 0.038 168 0.038 168 0.036 165 0.037 166 0.047 103 0.013 6 0.006 39 0.071 164 0.038 168 0.036 8 0.009 39 0.072 77 0.038 8 0.009 1 0.009 1 0.017 1 0.009 3 0.010 12 0.011
PBEPBEultrafine 4 0.071 24 0.099 4 0.034 4 0.038 201 0.034 24 0.090 31 0.080 24 0.089 4 0.009 4 0.012 4 0.007 4 0.007 26 0.085 34 0.076 34 0.075 4 0.007 31 0.079 28 0.059 4 0.007   1 0.017 1 0.009 3 0.010  
PBE1PBE 38 0.087 38 0.072 38 0.072 38 0.071 154 0.148 38 0.069 38 0.068 38 0.069 38 0.068 38 0.069 4 0.007 4 0.007 38 0.068 38 0.068 38 0.068 4 0.008 31 0.075 28 0.057 4 0.007   1 0.003 1 0.004 3 0.004  
HSEh1PBE 40 0.089 160 0.146 40 0.073 40 0.072 158 0.147 40 0.068 161 0.148 40 0.068 40 0.068 40 0.068 4 0.007 4 0.007 39 0.068 40 0.068 160 0.145 4 0.008 32 0.075 29 0.057 4 0.008   1 0.003 1 0.005 3 0.005  
TPSSh 11 0.060 24 0.096 24 0.096 24 0.094 168 0.069 24 0.089 170 0.069 24 0.088 11 0.006 159 0.062 1 0.001   23 0.090 24 0.089 170 0.068 5 0.008 23 0.090 22 0.065 1 0.000   1 0.009 1 0.001 3 0.002  
wB97X-D 14 0.051 14 0.021 177 0.073 14 0.019 180 0.069 14 0.009 180 0.069 14 0.011 181 0.069 14 0.011 1 0.006   180 0.069 180 0.069 181 0.068 6 0.011 14 0.008 181 0.068 6 0.011   1 0.003 1 0.005 3 0.005  
B97D3 7 0.073 177 0.078 7 0.036 7 0.038 177 0.072 7 0.025 7 0.014 7 0.006 177 0.071 7 0.009 1 0.005   7 0.006 7 0.024 7 0.007 5 0.007 7 0.012 176 0.071 5 0.007   1 0.014 1 0.006 3 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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 80 0.078 173 0.058 170 0.059 172 0.062 395 0.057 172 0.035 355 0.027 323 0.047 165 0.035 163 0.035 4 0.005 6 0.005 180 0.137 172 0.035 203 0.060 18 0.015 111 0.044 121 0.077 17 0.012 3 0.007 10 0.014 10 0.007 3 0.009 24 0.012
MP2=FULL 73 0.079 119 0.060 82 0.065 82 0.069 244 0.056 145 0.037 149 0.038 174 0.034 75 0.050 107 0.043 4 0.003 4 0.003 48 0.061 119 0.041 150 0.069 18 0.016 54 0.061 79 0.035 12 0.018 3 0.004 10 0.014 10 0.005 3 0.005 12 0.011
ROMP2 7 0.103 7 0.060 7 0.060 7 0.063 7 0.040 7 0.040 7 0.040 7 0.034 7 0.034 7 0.034     5 0.039 7 0.039 7 0.033 2 0.013 7 0.040 3 0.014 2 0.013   1 0.018 1 0.009    
MP3 4 0.051 4 0.020 4 0.020 4 0.026 154 0.036 4 0.004 164 0.068 4 0.007 4 0.007 4 0.007 4 0.010 4 0.010 22 0.090 22 0.092 22 0.090 4 0.011 4 0.004 4 0.007 4 0.011   1 0.001 1 0.008 3 0.007  
MP3=FULL   10 0.018 10 0.020 10 0.027 164 0.068 10 0.007 158 0.069 10 0.012 10 0.012 10 0.015 1 0.011   19 0.096 19 0.099 18 0.097   4 0.002 4 0.014     1 0.001 1 0.009 3 0.011  
MP4 5 0.089 55 0.078 5 0.051 7 0.054 84 0.140 4 0.025 4 0.026 8 0.013 44 0.067 5 0.012 4 0.011 4 0.011 28 0.081 29 0.083 44 0.048 4 0.010 19 0.103 14 0.012 4 0.011   1 0.026 1 0.016 3 0.016  
MP4=FULL 4 0.096 27 0.098 4 0.052 4 0.059 27 0.083 4 0.024 4 0.025 4 0.014 27 0.084 4 0.010 4 0.009 4 0.009 4 0.014 29 0.082 22 0.009 4 0.008 18 0.075 13 0.009 4 0.008   1 0.025 1 0.015 3 0.011  
B2PLYP 28 0.104 28 0.088 28 0.088 28 0.088 179 0.139 28 0.081 31 0.077 28 0.081 29 0.079 63 0.055 3 0.001 3 0.001 28 0.080 28 0.081 179 0.065 3 0.000 25 0.086 58 0.041 3 0.001   1 0.010 1 0.002 3 0.003  
B2PLYP=FULL 26 0.107 31 0.083 26 0.091 26 0.091 31 0.077 26 0.083 31 0.077 26 0.084 26 0.084 26 0.083 1 0.000   26 0.083 26 0.084 26 0.082   23 0.090 22 0.064     1 0.010 1 0.002 3 0.002  
B2PLYP=FULLultrafine 14 0.053 14 0.024 14 0.026 14 0.033 112 0.010 14 0.009 14 0.010 14 0.005 14 0.005 14 0.007 1 0.000   14 0.005 14 0.017 14 0.007   14 0.008 14 0.006     1 0.010 1 0.002 3 0.002  
Configuration interaction CID 4 0.050 68 0.060 66 0.061 66 0.061 136 0.043 4 0.003 4 0.003 71 0.053 6 0.013 5 0.014 4 0.014 4 0.014 4 0.010 4 0.004 4 0.012 4 0.015 4 0.002 4 0.011 4 0.015   1 0.000 1 0.009 3 0.011  
CISD 6 0.046 69 0.062 66 0.062 66 0.062 136 0.038 5 0.011 4 0.004 66 0.054 6 0.011 5 0.013 4 0.012 4 0.012 4 0.009 4 0.003 4 0.010 4 0.014 4 0.003 4 0.010 4 0.013   1 0.003 1 0.007 3 0.010  
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 16 0.062 158 0.058 67 0.071 71 0.071 154 0.037 72 0.052 85 0.049 101 0.044 102 0.044 87 0.048 4 0.003 4 0.003 34 0.074 81 0.050 90 0.047 4 0.004 29 0.083 54 0.044 4 0.003 1 0.005 1 0.012 1 0.002 3 0.002  
QCISD(T) 5 0.069 5 0.038 5 0.038 5 0.044 62 0.059 5 0.018 8 0.016 17 0.009 9 0.005 5 0.007 5 0.004 5 0.004 30 0.080 43 0.070 32 0.056 5 0.003 27 0.065 21 0.021 5 0.003   1 0.016 1 0.007 3 0.007  
QCISD(T)=FULL         16 0.107   16 0.107       1 0.004     16 0.110 12 0.008 3 0.007 7 0.118 4 0.006 2 0.008   1 0.016 1 0.005 3 0.003  
QCISD(TQ) 4 0.062 4 0.034 4 0.034 4 0.040 6 0.012 4 0.014 6 0.013 4 0.004 4 0.004 4 0.004 4 0.002 4 0.002 4 0.004 6 0.009 5 0.005 5 0.005 5 0.014 5 0.005 1 0.001       1 0.005  
QCISD(TQ)=FULL         3 0.010   2 0.011       1 0.000     3 0.008 2 0.008 1 0.001 2 0.011 1 0.001 1 0.001       1 0.001  
Coupled Cluster CCD 16 0.059 74 0.064 68 0.066 72 0.066 214 0.127 69 0.052 70 0.052 72 0.052 51 0.061 54 0.059 4 0.007 4 0.007 35 0.072 78 0.050 47 0.063 4 0.008 30 0.081 27 0.060 4 0.008   3 0.003 3 0.005 3 0.004  
CCSD 4 0.059 4 0.029 4 0.029 4 0.036 112 0.121 4 0.010 7 0.009 8 0.418 9 0.006 55 0.014 4 0.004 4 0.004 33 0.074 38 0.072 72 0.052 9 0.009 28 0.058 50 0.014 6 0.009   1 0.009 1 0.001 3 0.002  
CCSD=FULL 4 0.059 4 0.029 4 0.029 4 0.036 61 0.039 4 0.009 4 0.010 4 0.002 4 0.002 50 0.015 4 0.006 4 0.007 29 0.078 29 0.080 63 0.054 9 0.011 25 0.087 52 0.016 6 0.011   1 0.008 1 0.003 3 0.006  
CCSD(T) 4 0.068 6 0.035 4 0.037 4 0.043 71 0.257 29 0.013 15 0.015 19 0.011 13 0.005 8 0.011 8 0.004 7 0.003 26 0.061 41 0.071 38 0.017 13 0.022 34 0.057 23 0.019 11 0.023 1 0.002 10 0.012 8 0.005 2 0.005  
CCSD(T)=FULL 4 0.068 4 0.037 4 0.037 4 0.043 39 0.078 4 0.015 4 0.016 4 0.005 4 0.005 4 0.003 4 0.001 4 0.001 30 0.079 34 0.078 23 0.019 12 0.022 24 0.023 17 0.019 10 0.024   10 0.012 10 0.003 3 0.002  
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 173 0.042 166 0.038 173 0.040 166 0.038 171 0.038 172 0.038
density functional LSDA 4 0.053 4 0.030 4 0.049 4 0.022 4 0.035 4 0.035
SVWN 4 0.053 4 0.030 4 0.049 4 0.022 4 0.035 4 0.035
BLYP 4 0.057 4 0.033 4 0.054 4 0.025 4 0.049 4 0.049
B1B95 113 0.038 103 0.013 5 0.032 5 0.007 5 0.027 5 0.027
B3LYP 173 0.061 166 0.041 172 0.059 166 0.039 171 0.053 173 0.053
B3LYPultrafine 4 0.044 4 0.021 4 0.041 4 0.013 4 0.034 4 0.035
B3PW91 4 0.041 4 0.018 4 0.037 4 0.011 4 0.032 4 0.032
mPW1PW91 4 0.038 4 0.016 4 0.034 4 0.008 4 0.029 4 0.029
M06-2X 4 0.031 4 0.011 4 0.026 4 0.002 4 0.027 4 0.027
PBEPBE 4 0.054 4 0.030 4 0.050 4 0.022 4 0.045 4 0.046
PBEPBEultrafine 4 0.054 4 0.030 4 0.050 4 0.022 4 0.045 4 0.046
PBE1PBE 4 0.038 4 0.016 4 0.035 4 0.009 4 0.030 4 0.030
HSEh1PBE 4 0.039 4 0.017 4 0.035 4 0.009 4 0.030 4 0.030
wB97X-D 14 0.036 14 0.011 14 0.030 14 0.006 14 0.028 14 0.028
Moller Plesset perturbation MP2 178 0.079 165 0.043 176 0.075 164 0.041 177 0.071 178 0.071
MP2=FULL 4 0.068 4 0.033 4 0.061 4 0.025 4 0.057 4 0.057
MP3 4 0.047 4 0.019 4 0.039 4 0.010 4 0.035 4 0.034
MP4 4 0.080 4 0.038 4 0.075 4 0.031 4 0.069 4 0.069
MP4=FULL 4 0.080 4 0.038 4 0.075 4 0.031 4 0.069 4 0.069
B2PLYP 3 0.052 3 0.026 3 0.049 3 0.018 3 0.043 3 0.043
Configuration interaction CID 4 0.045 4 0.015 4 0.038 4 0.007 4 0.034 4 0.034
CISD 4 0.049 4 0.017 4 0.042 4 0.009 4 0.037 4 0.037
Quadratic configuration interaction QCISD 4 0.061 4 0.027 4 0.054 4 0.019 4 0.049 4 0.049
QCISD(T) 5 0.065 5 0.032 5 0.058 5 0.024 5 0.053 5 0.053
QCISD(TQ) 4 0.061 4 0.029 4 0.054 4 0.021 4 0.049 4 0.048
Coupled Cluster CCD 4 0.053 4 0.022 4 0.046 4 0.013 4 0.041 4 0.041
CCSD 4 0.057 4 0.025 4 0.050 4 0.016 4 0.045 4 0.045
CCSD=FULL 4 0.057 4 0.025 4 0.050 4 0.016 4 0.045 4 0.045
CCSD(T) 4 0.064 4 0.030 4 0.057 4 0.023 4 0.052 4 0.052
CCSD(T)=FULL 4 0.064 4 0.030 4 0.057 4 0.023 4 0.052 4 0.052
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.