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 rNF

Species with coordinate rNF
Species Name
NF2 Difluoroamino radical
NF3 Nitrogen trifluoride
FNO Nitrosyl fluoride
FNO2 Nitryl fluoride
N2F2 (Z)-Difluorodiazene
F3NO Nitrogen trifluoride oxide
NF nitrogen fluoride
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 0.073
PM3 17 0.056
PM6 14 0.028
composite G2 14 0.062
G3 17 0.066
G3B3 14 0.021
G3MP2 3 0.044
G4 14 0.036
CBS-Q 17 0.073

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-pCVDZ cc-pCVTZ
hartree fock HF 17 0.040 17 0.040 17 0.040 17 0.031 38 0.067 17 0.066 17 0.062 17 0.073 17 0.073 17 0.076 15 0.071 14 0.070 17 0.067 17 0.072 8 0.067 17 0.065 17 0.071 3 0.036 3 0.070 3 0.076
ROHF   4 0.025 4 0.025   5 0.048 4 0.053 6 0.043 4 0.064         6 0.050 6 0.053            
density functional LSDA 14 0.050 17 0.059 17 0.059 14 0.058 14 0.018 17 0.018 17 0.012 14 0.014 17 0.016 17 0.027   1 0.022 17 0.016 17 0.017   17 0.013 2 0.021      
SVWN   14 0.059     13 0.018 1 0.018 14 0.011 1 0.006 1 0.006 1 0.028   13 0.012 1 0.003 1 0.002   1 0.011 1 0.012      
BLYP 17 0.078 17 0.101 17 0.101 17 0.106 30 0.050 17 0.040 17 0.056 17 0.048 17 0.048 17 0.030   1 0.100 17 0.045 17 0.046   16 0.054 2 0.089      
B1B95 17 0.046 17 0.060 17 0.060 17 0.055 17 0.023 17 0.020 17 0.012 17 0.018 17 0.018 17 0.029   1 0.008 17 0.017 17 0.022 1 0.028 17 0.016 8 0.068 1 0.029    
B3LYP 17 0.054 17 0.070 17 0.070 17 0.068 17 0.012 17 0.012 17 0.015 17 0.011 5 0.011 17 0.016 15 0.012 14 0.017 17 0.011 17 0.011 2 0.010 14 0.014 17 0.012 3 0.008 3 0.002 3 0.003
B3LYPultrafine   1 0.040     17 0.012 1 0.010 4 0.013 1 0.010       1 0.026 1 0.006 12 0.011   1 0.019 14 0.026      
B3PW91 5 0.031 17 0.064 17 0.064 17 0.059 17 0.016 17 0.016 17 0.010 17 0.014 5 0.018 17 0.023   1 0.008 17 0.013 17 0.015   16 0.010 7 0.072      
mPW1PW91 5 0.027 17 0.058 5 0.052 17 0.051 17 0.022 17 0.022 17 0.013 17 0.020 17 0.020 17 0.031   1 0.009 17 0.019 14 0.022   16 0.015 1 0.018      
M06-2X 1 0.036 1 0.002 14 0.054 1 0.003 14 0.033 1 0.060 1 0.045 1 0.052 1 0.052 7 0.074   1 0.040 1 0.050 7 0.067   1 0.046 7 0.066      
PBEPBE 5 0.049 17 0.087 2 0.075 2 0.084 17 0.023 17 0.023 17 0.035 17 0.028 17 0.028 17 0.015 15 0.024 1 0.069 11 0.022 17 0.026 1 0.002 2 0.044 11 0.032 1 0.003    
PBEPBEultrafine   1 0.066     27 0.024 1 0.026 1 0.062 1 0.050       1 0.069 1 0.045 1 0.048   1 0.062 1 0.060      
PBE1PBE 1 0.016 1 0.020 1 0.020 1 0.034 14 0.024 1 0.039 1 0.017 1 0.025 1 0.025 1 0.049   1 0.011 1 0.024 1 0.027   1 0.018 1 0.021      
HSEh1PBE 1 0.014 13 0.056 1 0.023 1 0.038 13 0.022 1 0.035 13 0.012 1 0.020 1 0.020 1 0.046   1 0.006 1 0.020 13 0.019   1 0.013 1 0.016      
TPSSh 1 0.010 1 0.047 1 0.047 1 0.071 14 0.053 1 0.002 14 0.054 1 0.022 1 0.022 14 0.053   1 0.037 1 0.021 14 0.053   1 0.032 1 0.027      
wB97X-D 1 0.015 1 0.021 14 0.061 1 0.030 14 0.054 1 0.041 14 0.052 1 0.028 14 0.054 1 0.052   14 0.053 14 0.053 14 0.054   1 0.022 14 0.054      
B97D3 1 0.036 14 0.081 1 0.072 1 0.103 14 0.056 1 0.034 1 0.069 1 0.057 14 0.058 1 0.026   1 0.075 1 0.053 1 0.055   1 0.069 14 0.059      
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-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 5 0.018 17 0.076 17 0.076 17 0.100 36 0.047 17 0.015 39 0.035 30 0.039 17 0.019 19 0.047   14 0.030 17 0.020 21 0.028 2 0.019 14 0.036 10 0.063 1 0.005 3 0.019 3 0.013
MP2=FULL 4 0.018 14 0.073 2 0.069 2 0.119 24 0.041 17 0.014 17 0.034 17 0.019 5 0.027 8 0.069   1 0.070 14 0.020 9 0.069 2 0.021 11 0.039 8 0.070   3 0.019 3 0.013
MP3         17 0.023   14 0.053         1 0.044 1 0.045 1 0.065            
MP3=FULL   1 0.015 1 0.015 1 0.030 14 0.054 1 0.052 14 0.053 1 0.063 1 0.063 1 0.079   1 0.045 1 0.045 1 0.069   1 0.039 1 0.064      
MP4   2 0.110     14 0.023     2 0.004 2 0.043     1 0.103 1 0.069 8 0.027   1 0.111 1 0.082      
MP4=FULL   1 0.126     1 0.041       1 0.059       1 0.069 1 0.044   1 0.110 1 0.074      
B2PLYP 1 0.005 1 0.053 1 0.053 1 0.090 17 0.047 1 0.000 4 0.022 1 0.017 1 0.017 7 0.073   1 0.041 1 0.018 17 0.052   1 0.039 7 0.030      
B2PLYP=FULL 1 0.005 4 0.041 1 0.053 1 0.090 4 0.016 1 0.000 4 0.024 1 0.016 1 0.016 1 0.015   1 0.040 1 0.018 1 0.014   1 0.038 1 0.029      
B2PLYP=FULLultrafine 1 0.005 1 0.053 1 0.053 1 0.090 12 0.011 1 0.000 1 0.039 1 0.016 1 0.016 1 0.015   1 0.040 1 0.018 1 0.014   1 0.038 1 0.029      
Configuration interaction CID   2 0.047 2 0.047 2 0.042 17 0.036     4 0.047                        
CISD   2 0.053 2 0.053 2 0.049 17 0.034     2 0.062                        
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-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   17 0.086 2 0.076 2 0.085 20 0.046 2 0.023 9 0.017 14 0.020 9 0.021 8 0.067   1 0.018 12 0.013 14 0.050   4 0.016 10 0.056      
QCISD(T)         12 0.018     3 0.006       1 0.020 5 0.017 5 0.009   2 0.022 2 0.002      
QCISD(T)=FULL         1 0.005   1 0.029           1 0.011 1 0.016   1 0.027 1 0.002      
Coupled Cluster CCD   2 0.056 2 0.056 2 0.060 23 0.043 2 0.031 5 0.023 4 0.030 2 0.042 3 0.064   1 0.034 9 0.029 6 0.043   5 0.026 6 0.039   1 0.039 1 0.058
CCSD         23 0.043     2 0.003   7 0.073   1 0.027 1 0.030 7 0.069   1 0.021 7 0.068      
CCSD=FULL         7 0.070         7 0.078   1 0.028 1 0.030 7 0.070   1 0.022 7 0.068      
CCSD(T)   1 0.104     17 0.016 8 0.014 2 0.028 3 0.007 2 0.008 1 0.036 2 0.000 1 0.014 4 0.009 7 0.009 1 0.012 4 0.023 4 0.006 1 0.010 3 0.010 3 0.009
CCSD(T)=FULL         5 0.017             1 0.013 4 0.009 4 0.014 1 0.015 3 0.025 3 0.005 1 0.014 3 0.010 3 0.009
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-pCVDZ 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 17 0.035 17 0.060 17 0.035 17 0.060 17 0.033 17 0.032
density functional B1B95 13 0.058 12 0.014        
B3LYP 17 0.075 17 0.019 17 0.075 17 0.018 17 0.075 17 0.075
wB97X-D 1 0.026 1 0.030 1 0.027 1 0.028 1 0.042 1 0.043
Moller Plesset perturbation MP2 17 0.117 17 0.028 17 0.115 17 0.029 17 0.124 17 0.124
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.