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

Comparison of experiment and theory for rOF

Species with coordinate rOF
Species Name
CF3OF Trifluoromethylhypofluorite
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 2 0.050
PM3 2 0.016
PM6 1 0.030
composite G2 2 0.055
G3 2 0.055
G3B3 2 0.010
G3MP2 1 0.055
G4 1 0.018
CBS-Q 2 0.062
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 daug-cc-pVTZ
hartree fock HF 2 0.063 2 0.010 2 0.010 2 0.006 2 0.055 2 0.055 2 0.055 2 0.069 2 0.069 2 0.070   1 0.065 2 0.058 2 0.069 1 0.070 2 0.063 2 0.068 1 0.070 1 0.068
density functional LSDA                       1 0.005         1 0.011    
BLYP 2 0.026 2 0.100 2 0.100 2 0.114 3 0.039 2 0.048 2 0.055 2 0.053 2 0.053 2 0.034   1 0.053 2 0.050 2 0.044     1 0.045    
B1B95 2 0.013 2 0.054 2 0.054 2 0.057 2 0.011 2 0.011 2 0.009 2 0.014 2 0.014 2 0.024   1 0.014 2 0.011 2 0.020   2 0.015 2 0.019    
B3LYP 2 0.001 2 0.068 2 0.068 2 0.074 2 0.009 2 0.009 2 0.013 2 0.007 2 0.007 2 0.005   1 0.008 2 0.009 2 0.002 1 0.001 2 0.005 2 0.002 1 0.000  
B3LYPultrafine   1 0.067     2 0.009 1 0.009 1 0.013 1 0.007       1 0.008 1 0.009 1 0.002   1 0.005 1 0.013    
B3PW91 2 0.007 2 0.060 2 0.060 2 0.065 2 0.003 2 0.003 2 0.001 2 0.006 2 0.006 2 0.017   1 0.006 2 0.003 2 0.012          
mPW1PW91 2 0.013 2 0.053 2 0.053 2 0.057 2 0.011 2 0.011 2 0.009 2 0.015 2 0.015 2 0.024   1 0.014 2 0.011 2 0.020   1 0.016 1 0.019    
M06-2X 1 0.025 1 0.042 1 0.042 1 0.039 1 0.022 1 0.022 1 0.021 1 0.027 1 0.027 1 0.035 1 0.034 1 0.027 1 0.024 1 0.030   1 0.028 1 0.030    
PBEPBE 2 0.013 2 0.088 2 0.088 2 0.098 2 0.028 2 0.028 2 0.033 2 0.031 2 0.031 2 0.014   1 0.030 2 0.031 2 0.022   1 0.026 1 0.023    
PBEPBEultrafine   1 0.087     1 0.028 1 0.028 1 0.033 1 0.031       1 0.030 1 0.031 1 0.022   1 0.026 1 0.023    
PBE1PBE 1 0.015 1 0.053 1 0.053 1 0.056 1 0.012 1 0.012 1 0.010 1 0.017 1 0.017 1 0.026   1 0.016 1 0.012 1 0.022   1 0.017 1 0.021    
HSEh1PBE 1 0.013 1 0.055 1 0.055 1 0.059 2 0.010 1 0.010 1 0.008 1 0.014 1 0.014 1 0.024   1 0.013 1 0.010 1 0.019   1 0.015 1 0.018    
TPSSh   1 0.074 1 0.074 1 0.081 1 0.018 1 0.016 1 0.017 1 0.015   1 0.029   1 0.014 1 0.018 1 0.025   1 0.013 1 0.008    
wB97X-D     1 0.028   1 0.036   1 0.034   1 0.041     1 0.039 1 0.034 1 0.043     1 0.042    
B97D3   1 0.045     1 0.015   1 0.013   1 0.018   1 0.023 1 0.028   1 0.021     1 0.020   1 0.020
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 2 0.019 2 0.082 2 0.082 2 0.111 3 0.020 2 0.022 2 0.028 3 0.018 2 0.002 2 0.003   1 0.009 2 0.016 2 0.003   2 0.020 1 0.001    
MP2=FULL 2 0.019 2 0.082 2 0.082 2 0.111 2 0.021 2 0.021 2 0.027 2 0.001 2 0.001 2 0.004   1 0.008 2 0.015 2 0.006   2 0.020 1 0.003    
MP3         2 0.006   1 0.022         1 0.011 1 0.001 1 0.021          
MP3=FULL         1 0.023   1 0.021         1 0.012 1 0.001 1 0.024          
MP4   2 0.102     2 0.037       2 0.022     1 0.028 1 0.035 1 0.014   1 0.039      
MP4=FULL   1 0.102     1 0.036       1 0.021       1 0.035 1 0.010   1 0.039      
B2PLYP 1 0.009 1 0.073 1 0.073 1 0.089 1 0.014 1 0.014 1 0.020 1 0.007 1 0.007 1 0.003   1 0.010 1 0.013 1 0.029   1 0.013 1 0.005    
B2PLYP=FULL 1 0.009 1 0.045 1 0.073 1 0.089 1 0.010 1 0.014 1 0.007 1 0.007 1 0.007 1 0.003   1 0.010 1 0.013 1 0.001   1 0.013 1 0.003    
B2PLYP=FULLultrafine         1 0.014               1 0.013 1 0.001     1 0.003    
Configuration interaction CID   2 0.044 2 0.044 2 0.050 2 0.026     2 0.050                      
CISD   2 0.046 2 0.046 2 0.054 2 0.024     2 0.048                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   2 0.090 2 0.090 2 0.113 2 0.018 2 0.018 2 0.023 2 0.002 1 0.002 1 0.009   1 0.003 2 0.014 1 0.010   1 0.013      
QCISD(T)         1 0.035             1 0.022 1 0.033 1 0.008   1 0.033      
QCISD(T)=FULL         1 0.034   1 0.039           1 0.033 1 0.004   1 0.032      
Coupled Cluster CCD   2 0.079 2 0.079 2 0.096 2 0.008 2 0.008 2 0.011 2 0.014 1 0.014 1 0.018   1 0.008 2 0.002 1 0.020   1 0.001      
CCSD         1 0.017         1 0.011   1 0.001 1 0.012 1 0.012   1 0.011      
CCSD=FULL         1 0.016             1 0.000 1 0.012 1 0.016   1 0.010      
CCSD(T)         1 0.035             1 0.021 1 0.033     1 0.032      
CCSD(T)=FULL         1 0.034             1 0.020 1 0.033 1 0.004   1 0.032      
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 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 2 0.011 2 0.054 2 0.010 2 0.055 2 0.010 2 0.010     1 0.075
density functional B3LYP 2 0.062 2 0.014 2 0.063 2 0.014 2 0.062 2 0.062     1 0.028
PBEPBE                 1 0.019
Moller Plesset perturbation MP2 2 0.106 2 0.027 2 0.105 2 0.026 2 0.107 2 0.107     1 0.032
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.