National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rClO

Species with coordinate rClO
Species Name
ClFO3 Perchloryl fluoride
HOCl hypochlorous acid
Cl2O Dichlorine monoxide
OClO Chlorine dioxide
ClO Monochlorine monoxide
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 5 0.125
PM3 18 0.026
PM6 11 0.082
composite G2 11 0.021
G3 14 0.019
G3B3 13 0.045
G3MP2 3 0.016
G4 11 0.008
CBS-Q 14 0.019
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) 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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 16 0.464 15 0.611 16 0.041 13 2.523 30 0.017 16 0.018 16 0.018 16 0.019 16 0.019 16 0.033 16 0.042 13 0.018 16 0.019 16 0.031 13 0.039 16 0.019 16 0.031 7 0.036 4 0.026 14 0.042 2 0.045 6 0.026 5 0.030 3 0.032 4 0.019 13 0.032
ROHF   7 0.196 7 0.052 3 0.213 7 0.018 7 0.018 7 0.017 7 0.021 3 0.019   3 0.041 3 0.016 7 0.025 7 0.026 3 0.036 3 0.019 3 0.028 3 0.036 3 0.028 3 0.040 2 0.049 3 0.021 3 0.040 3 0.032 3 0.019 3 0.028
density functional LSDA 9 0.267 12 0.191 12 0.057 9 0.208 9 0.038 12 0.038 12 0.039 9 0.036 12 0.037 12 0.019     12 0.050 12 0.023   12 0.051     4 0.021 3 0.025 2 0.005 4 0.041 4 0.023 3 0.038    
BLYP 16 0.306 16 0.242 16 0.111 16 0.258 25 0.071 16 0.079 16 0.082 16 0.085 16 0.085 16 0.049 4 0.036 4 0.086 16 0.094 16 0.057   16 0.091 4 0.054   4 0.063 3 0.037 2 0.045 4 0.087 4 0.039 3 0.024 4 0.087 4 0.054
B1B95 16 0.268 4 0.052 16 0.053 16 0.207 16 0.025 16 0.027 16 0.028 16 0.026 16 0.027 16 0.012 4 0.023 4 0.029 16 0.039 16 0.014   16 0.038 11 0.020   4 0.010 4 0.025 2 0.007 4 0.029 4 0.021 3 0.033 4 0.034 4 0.016
B3LYP 16 0.284 16 0.208 16 0.074 16 0.225 16 0.045 16 0.045 16 0.046 16 0.046 7 0.047 16 0.018 16 0.012 13 0.052 16 0.058 16 0.023 6 0.013 13 0.054 16 0.027 7 0.014 4 0.028 14 0.011 2 0.010 6 0.046 6 0.012 3 0.015 4 0.054 4 0.022
B3LYPultrafine   4 0.203     16 0.045 4 0.042 9 0.044 4 0.046   4 0.016 4 0.012 4 0.050 4 0.056 12 0.025   4 0.054 13 0.015   3 0.029 3 0.012 2 0.010 3 0.055 3 0.012 3 0.015 4 0.054 4 0.022
B3PW91 7 0.259 16 0.195 16 0.060 16 0.212 16 0.034 16 0.034 16 0.035 15 0.034 7 0.034 16 0.012 4 0.017 4 0.038 16 0.046 16 0.017   16 0.046 8 0.013   4 0.016 3 0.016 2 0.001 4 0.039 4 0.015 3 0.025 4 0.042 4 0.017
mPW1PW91 7 0.254 16 0.188 7 0.056 16 0.207 16 0.028 16 0.028 16 0.028 16 0.026 16 0.027 16 0.011 4 0.021 4 0.032 16 0.039 16 0.014   16 0.040 4 0.015   4 0.011 3 0.019 2 0.005 4 0.032 4 0.018 3 0.030 4 0.037 4 0.015
M06-2X 4 0.227 4 0.172 13 0.045 4 0.181 13 0.021 4 0.018 4 0.019 4 0.018 4 0.018 8 0.014 9 0.019 4 0.024 4 0.028 8 0.014   4 0.029 8 0.014   4 0.007 4 0.023 2 0.010 4 0.024 4 0.022 3 0.034 4 0.029 4 0.017
PBEPBE 7 0.275 13 0.211 4 0.089 4 0.225 16 0.059 16 0.059 16 0.060 16 0.062 16 0.062 16 0.032 22 0.023 4 0.064 16 0.072 16 0.038   4 0.067 10 0.035   4 0.041 5 0.020 2 0.028 4 0.064 4 0.022 3 0.014 4 0.066 4 0.036
PBEPBEultrafine   4 0.216     24 0.060 4 0.055 5 0.054 4 0.060   4 0.030 4 0.022 4 0.064 4 0.069 4 0.035   4 0.067 4 0.036   3 0.043 3 0.024 2 0.028 3 0.069 3 0.024 3 0.014 4 0.066 4 0.036
PBE1PBE 4 0.237 4 0.053 4 0.053 4 0.192 13 0.026 4 0.024 4 0.025 4 0.024 4 0.025 4 0.013 4 0.022 4 0.031 4 0.035 4 0.015   4 0.036 4 0.016   3 0.012 3 0.020 2 0.005 3 0.035 3 0.019 3 0.031 4 0.035 4 0.016
HSEh1PBE 4 0.239 13 0.186 4 0.055 4 0.194 13 0.028 4 0.025 13 0.028 4 0.026 4 0.026 4 0.012 4 0.021 4 0.032 4 0.037 13 0.014   4 0.037 4 0.015   4 0.011 4 0.019 2 0.004 4 0.032 4 0.018 3 0.030 4 0.037 4 0.015
TPSSh 4 0.253 4 0.206 4 0.080 4 0.214 13 0.039 4 0.044 13 0.039 4 0.047 4 0.047 13 0.021 4 0.013 4 0.051 4 0.058 13 0.024 4 0.017 4 0.056 4 0.024 4 0.017 3 0.032 3 0.014 2 0.014 3 0.057 3 0.014 3 0.014 4 0.055 4 0.024
wB97X-D 4 0.240 4 0.178 13 0.040 4 0.187 13 0.025 4 0.022 13 0.026 4 0.022 13 0.024 4 0.013 4 0.023 13 0.028 13 0.029 13 0.018 4 0.018 4 0.034 13 0.019 4 0.019 3 0.009 3 0.021 2 0.008 3 0.032 3 0.021 1 0.020 4 0.033 4 0.015
B97D3 4 0.269 13 0.186 4 0.089 4 0.229 13 0.052 4 0.054 13 0.053 4 0.058 13 0.054 4 0.027 13 0.023 13 0.064 4 0.068 13 0.034 4 0.024 4 0.065 13 0.035 4 0.025 3 0.040 3 0.020 2 0.023 3 0.066 3 0.021 1 0.014 4 0.065 9 0.035
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) 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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 7 0.261 16 0.183 16 0.069 16 0.199 32 0.034 16 0.037 26 0.039 26 0.028 16 0.031 14 0.014 4 0.024 13 0.040 16 0.048 23 0.019 5 0.026 12 0.053 14 0.022 5 0.027 4 0.023 12 0.016 2 0.005 6 0.037 6 0.027 3 0.035 4 0.050 4 0.021
MP2=FULL 6 0.219 13 0.182 4 0.068 4 0.190 23 0.034 16 0.035 16 0.037 16 0.030 7 0.030 8 0.013 4 0.026 4 0.039 13 0.047 12 0.020 5 0.028 10 0.048 8 0.016 4 0.025 4 0.022 12 0.017 2 0.001 6 0.036 6 0.029 3 0.037 4 0.048 4 0.021
ROMP2 3 0.277 3 0.081 3 0.081 3 0.221 3 0.042 3 0.042 3 0.045 3 0.036 3 0.036 3 0.019 3 0.028 3 0.049 3 0.054 3 0.024   3 0.060     3 0.027 3 0.023 2 0.012 3 0.050 3 0.022 2 0.041 3 0.060 3 0.028
MP3         14 0.028   11 0.025       1 0.015 1 0.016 1 0.032 1 0.004         3 0.018 4 0.015 2 0.014 3 0.040 3 0.016 3 0.019 1 0.030 1 0.006
MP3=FULL   1 0.141 1 0.065 1 0.150 11 0.024 1 0.015 11 0.024 1 0.015 1 0.017 1 0.006 1 0.019 1 0.015 1 0.031 1 0.008   1 0.029 1 0.011   3 0.017 3 0.020 2 0.019 3 0.038 3 0.019 3 0.022 1 0.027 1 0.012
MP4   1 0.171     11 0.048     4 0.032 1 0.041   1 0.005 1 0.037 1 0.050 7 0.024   1 0.050 1 0.014   4 0.040 4 0.017 2 0.021 4 0.060 4 0.017 3 0.020 1 0.048 1 0.013
MP4=FULL   1 0.171     1 0.032       1 0.040   1 0.001   1 0.049 1 0.010   1 0.047 1 0.008   3 0.039 3 0.019 2 0.017 3 0.063 3 0.019 3 0.022 1 0.046 1 0.007
B2PLYP 4 0.249 4 0.204 4 0.081 4 0.216 16 0.042 4 0.044 6 0.052 4 0.045 6 0.050 8 0.014 4 0.017 4 0.052 4 0.058 14 0.023   4 0.058 8 0.019   3 0.032 3 0.017 2 0.015 3 0.058 3 0.017 3 0.022 4 0.058 4 0.025
B2PLYP=FULL 4 0.249 6 0.178 4 0.081 4 0.216 6 0.040 4 0.043 6 0.042 4 0.045 4 0.045 4 0.017 4 0.017 4 0.052 4 0.057 4 0.023   4 0.058 4 0.024   3 0.032 3 0.017 2 0.014 3 0.058 3 0.017 3 0.022 4 0.057 4 0.024
B2PLYP=FULLultrafine 4 0.249 4 0.204 4 0.081 4 0.216 17 0.047 4 0.043 4 0.046 4 0.045 4 0.045 4 0.017 4 0.017 4 0.052 9 0.058 9 0.023   4 0.058 9 0.024   3 0.032 3 0.017 3 0.011 3 0.058 3 0.017 1 0.000 4 0.057 4 0.024
Configuration interaction CID   4 0.188 4 0.057 4 0.194 14 0.018     7 0.016     4 0.031   4 0.030 4 0.016         3 0.013 3 0.028 2 0.028 3 0.029 3 0.028 3 0.029 4 0.029 4 0.017
CISD   5 0.193 4 0.064 4 0.213 14 0.020 1 0.008   4 0.016     4 0.029   4 0.034 4 0.014         3 0.013 3 0.026 2 0.026 3 0.032 3 0.026 3 0.028 4 0.031 4 0.016
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) 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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   10 0.221 4 0.099 4 0.224 15 0.036 4 0.042 11 0.041 11 0.038 13 0.037 8 0.007 4 0.011 4 0.048 11 0.056 12 0.008   4 0.059 8 0.011   4 0.030 5 0.009 2 0.000 4 0.053 4 0.008 3 0.013 4 0.058 4 0.012
QCISD(T)         11 0.052     7 0.048     4 0.011 4 0.061 4 0.072 4 0.022   4 0.073 4 0.024   4 0.043 4 0.011 2 0.015 4 0.066 4 0.010 3 0.010 4 0.072 4 0.024
QCISD(T)=FULL         4 0.052   4 0.054       4 0.011   4 0.071 4 0.019 4 0.012 4 0.070 4 0.021 4 0.013 3 0.042 3 0.010 2 0.010 3 0.070 3 0.011 1 0.002 4 0.069 4 0.021
Coupled Cluster CCD   4 0.197 4 0.067 4 0.203 21 0.029 4 0.028 4 0.029 7 0.024 4 0.024 4 0.004 4 0.020 4 0.032 10 0.041 4 0.005   4 0.043 4 0.007   4 0.019 5 0.016 2 0.013 4 0.037 4 0.016 3 0.021 4 0.042 4 0.007
CCSD         18 0.034 4 0.037 4 0.038 7 0.031 4 0.033 8 0.006 4 0.014 4 0.042 4 0.052 8 0.008 4 0.012 4 0.053 8 0.009 4 0.013 3 0.025 3 0.011 2 0.004 3 0.049 3 0.011 3 0.018 4 0.052 4 0.010
CCSD=FULL         8 0.028         8 0.007 4 0.018 4 0.041 4 0.050 8 0.008 4 0.015 4 0.050 8 0.009 4 0.017 3 0.023 3 0.015 2 0.009 3 0.048 3 0.014 3 0.021 4 0.049 4 0.010
CCSD(T)   2 0.200     14 0.050 9 0.045 6 0.047 7 0.044 6 0.046 4 0.016 6 0.014 4 0.056 6 0.063 9 0.016 4 0.012 6 0.061 6 0.018 4 0.013 4 0.039 5 0.009 2 0.012 6 0.057 6 0.010 3 0.012 4 0.067 4 0.021
CCSD(T)=FULL         6 0.044           4 0.011 4 0.055 6 0.061 6 0.014 4 0.011 4 0.065 4 0.018 4 0.012 4 0.037 5 0.010 2 0.007 6 0.056 6 0.011 3 0.014 4 0.064 4 0.018
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) 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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 14 1.766 16 0.022 16 2.807 16 0.021 14 1.649 16 2.120     13 0.034
ROHF                 3 0.040
density functional BLYP                 4 0.038
B1B95 13 0.218 9 0.046             4 0.022
B3LYP 16 0.241 16 0.065 16 0.235 16 0.062 14 0.244 16 0.232     13 0.016
B3LYPultrafine                 4 0.011
B3PW91                 4 0.016
mPW1PW91                 4 0.019
M06-2X                 4 0.024
PBEPBE                 13 0.023
PBEPBEultrafine                 4 0.022
PBE1PBE                 4 0.020
HSEh1PBE                 4 0.019
TPSSh                 4 0.013
wB97X-D 4 0.202 4 0.043 4 0.197 4 0.040 4 0.197 4 0.193     4 0.021
B97D3                 4 0.020
Moller Plesset perturbation MP2 13 0.202 16 0.057 16 0.204 16 0.054 11 0.212 16 0.202     13 0.017
MP2=FULL                 4 0.022
ROMP2                 3 0.024
MP3                 1 0.013
MP3=FULL                 1 0.015
MP4                 1 0.006
MP4=FULL                 1 0.003
B2PLYP                 4 0.016
B2PLYP=FULL                 4 0.016
B2PLYP=FULLultrafine                 4 0.016
Configuration interaction CID                 4 0.028
CISD                 4 0.026
Quadratic configuration interaction QCISD                 4 0.008
QCISD(T)                 4 0.011
QCISD(T)=FULL                 4 0.010
Coupled Cluster CCD                 4 0.016
CCSD                 4 0.011
CCSD=FULL                 4 0.014
CCSD(T)                 4 0.010
CCSD(T)=FULL                 4 0.010
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.