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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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
density functional LSDA 2 0.006 2 0.061 2 0.061 2 0.065 2 0.006 2 0.006 2 0.002 2 0.004 2 0.004 2 0.020 1 0.005 2 0.006 2 0.012   2 0.009 1 0.011  
SVWN   1 0.061     1 0.006 1 0.006 1 0.002 1 0.004 1 0.004 1 0.020 1 0.005 1 0.006 1 0.012   1 0.009 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 0.027 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 0.018             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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 2 0.011 2 0.054 2 0.010 2 0.055 2 0.010 2 0.010
density functional B3LYP 2 0.062 2 0.014 2 0.063 2 0.014 2 0.062 2 0.062
Moller Plesset perturbation MP2 2 0.106 2 0.027 2 0.105 2 0.026 2 0.107 2 0.107
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.