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Comparison of experiment and theory for rFO

Species with coordinate rFO
Species Name
F2O Difluorine monoxide
FNO3 Fluorine nitrate
FO Oxygen monofluoride
HOF Hypofluorous acid
FO2 Dioxygen monofluoride
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 1 0.103
PM3 7 0.065
PM6 6 0.025
composite G2 5 0.050
G3 7 0.554
G3B3 7 0.030
G3MP2 1 0.028
G4 5 0.022
CBS-Q 7 0.475

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
hartree fock HF 7 0.380 6 0.586 6 0.586 6 1.007 16 0.472 6 0.051 7 0.628 6 2.287 7 0.561 7 0.064 7 0.619 6 0.742 7 0.473 7 0.061 5 0.064 6 0.059 8 0.692 3 0.059
ROHF   2 0.059 2 0.059 1 0.047 2 0.029 2 0.029 2 0.027 2 0.044 1 0.044     1 0.036 2 0.032 2 0.042 1 0.044 1 0.036 1 0.041 1 0.044
density functional LSDA 7 0.048 7 0.060 7 0.060 6 0.054 6 0.018 6 0.018 6 0.012 6 0.017 6 0.017 6 0.030   1 0.017 6 0.017 6 0.021   6 0.019 1 0.022  
SVWN   6 0.060     5 0.044 1 0.019 6 0.026 1 0.020 1 0.020 1 0.031   6 0.024 1 0.019 1 0.023   1 0.021 1 0.022  
BLYP 7 0.419 7 0.085 7 0.085 7 0.091 13 0.026 7 0.030 6 0.040 6 0.035 7 0.034 8 0.019   1 0.033 7 0.032 8 0.028   7 0.032 1 0.027  
B1B95 7 0.081 7 0.068 7 0.068 7 0.093 8 0.040 7 0.039 7 0.020 7 0.060 7 0.060 8 0.046   1 0.017 7 0.019 8 0.034   7 0.021 4 0.031  
B3LYP 7 0.528 7 0.073 7 0.072 7 0.094 8 0.028 7 0.029 7 0.010 7 0.055 1 0.003 8 0.033 7 0.013 6 0.007 6 0.005 7 0.006 3 0.009 6 0.008 8 0.012 3 0.009
B3LYPultrafine   1 0.076     7 0.030 1 0.000 5 0.010 1 0.003       1 0.002 1 0.000 4 0.006   1 0.001 6 0.551  
B3PW91 1 0.006 7 0.069 7 0.069 7 0.083 7 0.036 7 0.036 7 0.020 7 0.041 1 0.015 7 0.044   1 0.010 7 0.020 6 0.018   7 0.020 4 0.025  
mPW1PW91 1 0.002 7 0.069 1 0.066 7 0.112 7 0.043 6 0.018 7 0.021 7 0.083 7 0.084 7 0.052   1 0.016 6 0.017 6 0.039   7 0.022 1 0.021  
M06-2X 1 0.008 1 0.063 6 0.047 1 0.050 7 0.065 1 0.021 1 0.017 1 0.026 1 0.026 4 0.042   1 0.022 1 0.023 4 0.036   1 0.025 4 0.036  
PBEPBE 1 0.022 7 0.076 1 0.085 1 0.084 8 0.019 7 0.020 7 0.019 7 0.014 7 0.015 8 0.017 7 0.007 1 0.013 5 0.018 8 0.012   1 0.009 5 0.011  
PBEPBEultrafine   1 0.085     10 0.019 1 0.010 2 0.015 1 0.009       1 0.013 1 0.011 1 0.007   1 0.009 1 0.007  
PBE1PBE 1 0.001 1 0.066 1 0.066 1 0.058 6 0.048 1 0.017 1 0.011 1 0.022 1 0.022 1 0.030   1 0.017 1 0.017 1 0.023   1 0.020 1 0.022  
HSEh1PBE 1 0.001 6 0.069 1 0.067 1 0.060 7 0.042 1 0.015 6 0.021 1 0.020 1 0.020 1 0.028   1 0.015 1 0.015 6 0.037   1 0.018 1 0.020  
TPSSh   1 0.081 1 0.081 1 0.077 6 0.024 1 0.006 6 0.017 1 0.002   6 0.030   1 0.007 1 0.006 6 0.023   1 0.004 1 0.001  
wB97X-D 1 0.002 1 0.066 6 0.045 1 0.056 6 0.035 1 0.017 6 0.029 1 0.022 6 0.031 1 0.030   6 0.031 6 0.029 6 0.037 1 0.025 1 0.020 6 0.036 1 0.026
B97D3   6 0.053     6 0.015       6 0.010               6 0.013  
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
Moller Plesset perturbation MP2 1 0.147 7 0.144 7 0.129 7 0.159 16 0.244 7 0.130 13 0.087 13 0.087 7 0.409 7 0.059   7 0.368 7 0.117 10 0.098 2 0.104 5 0.069 7 0.020 2 0.104
MP2=FULL 1 0.147 5 0.099 1 0.171 1 0.170 11 0.053 7 0.117 7 0.131 7 0.118 1 0.144 5 0.069   1 0.016 5 0.067 5 0.069 2 0.104 6 0.102 5 0.024 1 0.145
ROMP2 1 0.003 1 0.092 1 0.092 1 0.107 1 0.010 1 0.010 1 0.020 1 0.011 1 0.011 1 0.017   1 0.001 1 0.001 1 0.011   1 0.008    
MP3         7 0.398   6 0.033         1 0.014 1 0.012 1 0.021        
MP3=FULL   1 0.024 1 0.024 1 0.009 6 0.033 1 0.006 6 0.029 1 0.024 1 0.024 1 0.026   1 0.014 1 0.013 1 0.024   1 0.009 1 0.024  
MP4   1 0.027     6 0.137     3 0.115 1 0.013     1 0.004 1 0.005 7 0.391   1 0.001 1 0.008  
MP4=FULL   1 0.027     1 0.000       1 0.014       1 0.005 1 0.013   1 0.001 1 0.011  
B2PLYP 1 0.005 1 0.075 1 0.075 1 0.073 9 0.056 1 0.003 1 0.012 1 0.005 1 0.005 4 0.022   1 0.003 1 0.001 9 0.016   1 0.003 4 0.016  
B2PLYP=FULL 1 0.005 1 0.063 1 0.075 1 0.073 1 0.006 1 0.003 1 0.001 1 0.005 1 0.005 1 0.014   1 0.003 1 0.001 1 0.006   1 0.003 1 0.005  
B2PLYP=FULLultrafine 1 0.005 1 0.075 1 0.075 1 0.073 4 0.007 1 0.003 1 0.012 1 0.005 1 0.005 1 0.014   1 0.003 1 0.001 1 0.006   1 0.003 1 0.004  
Configuration interaction CID   1 0.028 1 0.028 1 0.012 7 0.127     3 0.034                    
CISD   2 0.057 1 0.061 1 0.056 7 0.098 1 0.016   1 0.021                    
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
Quadratic configuration interaction QCISD   7 0.093 1 0.114 1 0.124 9 0.016 1 0.028 6 0.034 5 0.008 5 0.008 4 0.024   1 0.015 6 0.026 10 0.039   1 0.022 4 0.022  
QCISD(T)         6 0.171     3 0.009       1 0.024 1 0.030 1 0.008   1 0.032 1 0.011  
QCISD(T)=FULL         1 0.033   1 0.044           1 0.030 1 0.004 1 0.002 1 0.032 1 0.006 1 0.001
QCISD(TQ)         1 0.041   1 0.059           1 0.038 1 0.006 1 0.002 1 0.038 1 0.009 1 0.002
QCISD(TQ)=FULL         1 0.040   1 0.057           1 0.038 1 0.002 1 0.001 1 0.037 1 0.004 1 0.001
Coupled Cluster CCD   1 0.027 1 0.027 1 0.011 11 0.101 1 0.004 1 0.172 1 0.030 1 0.021 1 0.024   1 0.012 5 0.035 2 0.073   1 0.008 1 0.019  
CCSD         11 0.043     3 0.011   4 0.026   1 0.006 1 0.011 4 0.024 1 0.013 1 0.013 4 0.023 1 0.013
CCSD=FULL         4 0.012         4 0.027   1 0.005 1 0.011 4 0.027 1 0.015 1 0.012 4 0.027 1 0.016
CCSD(T)   1 0.084     7 0.033 5 0.026 1 0.027 3 0.003 1 0.002   2 0.004 1 0.015 3 0.019 6 0.039 1 0.002 3 0.023 3 0.004 1 0.002
CCSD(T)=FULL         1 0.024             1 0.015 1 0.019 1 0.001 1 0.004 1 0.022 1 0.000 1 0.004
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

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 6 3.139 6 0.049 6 3.138 6 0.050 6 2.986 6 2.996
density functional B1B95 7 0.102 6 0.035        
B3LYP 6 0.058 6 0.010 6 0.059 6 0.010 6 0.062 6 0.062
wB97X-D 1 0.047 1 0.006 1 0.048 1 0.006 1 0.051 1 0.051
Moller Plesset perturbation MP2 6 0.108 6 0.066 6 0.108 6 0.066 6 0.090 6 0.113
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.