return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

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 3 0.156
PM3 12 0.030
PM6 9 0.091
composite G2 9 0.019
G3 12 0.016
G3B3 9 0.046
G3MP2 2 0.008
G4 9 0.008
CBS-Q 12 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) 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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 12 0.518 11 0.608 12 0.039 9 2.328 26 0.016 12 0.016 12 0.016 12 0.018 12 0.018 12 0.032 12 0.041 9 0.017 12 0.018 12 0.030 9 0.039 12 0.018 12 0.029 3 0.027 1 0.022 11 0.042 3 0.029 2 0.011 1 0.013
ROHF   6 0.203 6 0.046   6 0.017 6 0.017 6 0.016 6 0.019         6 0.022 6 0.028                 1 0.013
density functional LSDA 9 0.267 11 0.195 11 0.058 9 0.208 9 0.038 11 0.040 11 0.041 9 0.036 11 0.039 11 0.017     11 0.052 11 0.022   11 0.053     1 0.005   1 0.018 1 0.013 1 0.044
SVWN   9 0.187     8 0.040   9 0.039         9 0.043                     1 0.044
BLYP 12 0.315 12 0.243 12 0.111 12 0.262 21 0.070 12 0.081 12 0.083 12 0.086 12 0.086 12 0.051     12 0.095 12 0.058   12 0.093     1 0.069   1 0.080 1 0.049 1 0.007
B1B95 12 0.277 12 0.192 12 0.054 12 0.213 12 0.026 12 0.029 12 0.030 12 0.028 12 0.028 12 0.011     12 0.041 12 0.013   12 0.039 7 0.021   1 0.007 1 0.033 1 0.017 1 0.013 1 0.037
B3LYP 12 0.293 12 0.210 12 0.074 12 0.230 12 0.046 12 0.046 12 0.047 12 0.047 3 0.048 12 0.019 12 0.012 9 0.053 12 0.059 12 0.024 2 0.013 9 0.054 12 0.028 3 0.014 1 0.032 11 0.011 3 0.036 3 0.014 1 0.018
B3LYPultrafine         12 0.046   5 0.046             8 0.027     9 0.011           1 0.018
B3PW91 3 0.277 12 0.197 12 0.060 12 0.217 12 0.035 12 0.035 12 0.036 11 0.036 3 0.035 12 0.012     12 0.047 12 0.017   12 0.048 4 0.006   1 0.016   1 0.027 1 0.004 1 0.030
mPW1PW91 3 0.272 12 0.190 3 0.058 12 0.211 12 0.029 12 0.029 12 0.029 12 0.027 12 0.027 12 0.010     12 0.040 12 0.013   12 0.041     1 0.009   1 0.019 1 0.011 1 0.034
M06-2X     9 0.024   9 0.022         4 0.009       4 0.008     4 0.008   1 0.002 1 0.017 1 0.011 1 0.017 1 0.038
PBEPBE 3 0.293 9 0.210     12 0.060 12 0.060 12 0.062 12 0.063 12 0.063 12 0.034 12 0.024   12 0.073 12 0.039     6 0.035   1 0.041 2 0.017 1 0.052 1 0.021 1 0.014
PBEPBEultrafine         20 0.061   1 0.046                               1 0.014
PBE1PBE         9 0.028                                   1 0.035
HSEh1PBE   9 0.187     9 0.029   9 0.029             9 0.013         1 0.009 1 0.011 1 0.020 1 0.011 1 0.034
TPSSh         9 0.036   9 0.036     9 0.022       9 0.025                 1 0.017
wB97X-D     9 0.035   9 0.026   9 0.027   9 0.024     9 0.029 9 0.027 9 0.019     9 0.019            
B97D3   9 0.113     9 0.041       9 0.039               9 0.029            
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 3 0.266 12 0.184 12 0.069 12 0.202 28 0.034 12 0.038 22 0.040 22 0.029 12 0.032 10 0.013   9 0.041 12 0.049 19 0.019 1 0.040 8 0.055 10 0.022 1 0.042 1 0.027 9 0.013 3 0.028 3 0.031 1 0.042
MP2=FULL 2 0.104 9 0.184     19 0.035 12 0.036 12 0.038 12 0.031 3 0.032 4 0.006     9 0.048 8 0.020 1 0.044 6 0.049 4 0.007   1 0.026 9 0.014 3 0.026 3 0.033 1 0.045
ROMP2                                             1 0.041
MP3         12 0.029   9 0.026                         1 0.005     1 0.021
MP3=FULL         9 0.025   9 0.025                               1 0.024
MP4         9 0.052     3 0.035           6 0.027         1 0.044 1 0.013 1 0.053 1 0.013 1 0.024
MP4=FULL                                             1 0.027
B2PLYP         12 0.042   2 0.062   2 0.058 4 0.006       10 0.022     4 0.009           1 0.027
B2PLYP=FULL   2 0.111     2 0.031   2 0.033                               1 0.027
B2PLYP=FULLultrafine         8 0.048                                    
Configuration interaction CID         12 0.018     3 0.020                             1 0.028
CISD   1 0.148     12 0.020 1 0.015                                 1 0.029
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   8 0.228     13 0.038   9 0.044 9 0.040 9 0.036 4 0.006     9 0.058 8 0.006     4 0.006   1 0.033 2 0.009 1 0.043 1 0.002 1 0.015
QCISD(T)         9 0.055     3 0.043                     1 0.047 1 0.001 1 0.056 1 0.011 1 0.012
Coupled Cluster CCD         19 0.030     3 0.027         6 0.042           1 0.027 2 0.014 1 0.036 1 0.006 1 0.023
CCSD         16 0.035     3 0.031   4 0.005       4 0.005     4 0.005           1 0.020
CCSD=FULL         4 0.020         4 0.005       4 0.005     4 0.005           1 0.024
CCSD(T)   2 0.203     12 0.052 5 0.042 2 0.039 3 0.040 2 0.043   2 0.018   2 0.053 5 0.015   2 0.043 2 0.003   1 0.046 2 0.011 3 0.051 3 0.011 1 0.015
CCSD(T)=FULL         2 0.034               2 0.052 2 0.003         1 0.045 2 0.012 3 0.050 3 0.013 1 0.017
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ

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 10 0.583 12 0.022 12 2.581 12 0.020 10 0.651 12 1.779
density functional B1B95 12 0.224 9 0.046        
B3LYP 12 0.247 12 0.067 12 0.241 12 0.064 10 0.252 12 0.236
Moller Plesset perturbation MP2 9 0.204 12 0.059 12 0.208 12 0.056 7 0.222 12 0.205
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.