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Comparison of experiment and theory for rN-O

Species with coordinate rN-O
Species Name
CH2NOH formaldoxime
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 0.091
PM3 1 0.004
PM6 1 0.017
composite G2 1 0.039
G3 1 0.039
G3B3 1 0.018
G4 1 0.023
CBS-Q 1 0.043

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 1 0.002 1 0.038 1 0.038 1 0.004 1 0.039 1 0.040 1 0.041 1 0.046 1 0.046 1 0.046 1 0.040 1 0.045 1 0.045 1 0.047 1 0.042 1 0.045 1 0.047
density functional LSDA 1 0.032 1 0.044 1 0.044 1 0.022 1 0.033 1 0.034 1 0.032 1 0.037 1 0.037 1 0.041 1 0.033 1 0.041 1 0.037   1 0.034 1 0.035  
SVWN   1 0.044     1 0.033 1 0.034 1 0.032 1 0.037 1 0.037 1 0.041   1 0.041 1 0.037   1 0.034 1 0.035  
BLYP 1 0.077 1 0.098 1 0.098 1 0.089 1 0.023 1 0.023 1 0.028 1 0.020 1 0.020 1 0.014 1 0.029 1 0.014 1 0.022   1 0.024 1 0.025  
B1B95 1 0.033 1 0.056 1 0.056 1 0.031 1 0.024 1 0.024 1 0.024 1 0.029 1 0.028 1 0.032 1 0.023 1 0.031 1 0.027   1 0.025 1 0.027  
B3LYP 1 0.049 1 0.072 1 0.072 1 0.052 1 0.006 1 0.007 1 0.004 1 0.010 1 0.010 1 0.014 1 0.004 1 0.014 1 0.009 1 0.011 1 0.007 1 0.007 1 0.010
B3LYPultrafine   1 0.072     1 0.006 1 0.007 1 0.004 1 0.010     1 0.004 1 0.014 1 0.009   1 0.007 1 0.007  
B3PW91 1 0.039 1 0.062 1 0.062 1 0.038 1 0.019 1 0.019 1 0.018 1 0.023 1 0.023 1 0.026 1 0.017 1 0.025 1 0.022   1 0.020 1 0.020  
mPW1PW91 1 0.033 1 0.056 1 0.056 1 0.031 1 0.024 1 0.024 1 0.023 1 0.029 1 0.028 1 0.031 1 0.023 1 0.031 1 0.028   1 0.025 1 0.026  
M06-2X 1 0.027 1 0.060 1 0.060 1 0.029 1 0.023 1 0.024 1 0.023 1 0.025 1 0.025 1 0.030 1 0.021 1 0.028 1 0.025   1 0.024 1 0.024  
PBEPBE 1 0.057 1 0.081 1 0.081 1 0.065 1 0.001 1 0.002 1 0.002 1 0.003 1 0.004 1 0.009 1 0.004 1 0.008 1 0.002   1 0.000 1 0.001  
PBEPBEultrafine   1 0.081     1 0.001 1 0.002 1 0.002 1 0.003     1 0.004 1 0.008 1 0.002   1 0.000 1 0.001  
PBE1PBE 1 0.031 1 0.055 1 0.055 1 0.030 1 0.026 1 0.026 1 0.025 1 0.030 1 0.030 1 0.032 1 0.025 1 0.033 1 0.029   1 0.027 1 0.028  
HSEh1PBE 1 0.032 1 0.056 1 0.056 1 0.031 1 0.025 1 0.025 1 0.024 1 0.029 1 0.029 1 0.032 1 0.024 1 0.032 1 0.029   1 0.027 1 0.027  
TPSSh   1 0.079 1 0.079 1 0.060 1 0.003 1 0.004 1 0.002 1 0.006     1 0.001 1 0.009 1 0.005   1 0.003 1 0.004  
wB97X-D 1 0.036 1 0.052 1 0.052 1 0.028 1 0.022 1 0.023 1 0.021 1 0.027 1 0.027 1 0.030 1 0.022 1 0.029 1 0.026 1 0.028 1 0.023 1 0.024 1 0.028
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 1 0.045 1 0.095 1 0.095 1 0.089 1 0.003 1 0.001 1 0.006 1 0.015 1 0.014 1 0.015 1 0.003 1 0.010 1 0.009 1 0.013 1 0.005 1 0.006 1 0.012
MP2=FULL 1 0.045 1 0.094 1 0.094 1 0.089 1 0.001 1 0.000 1 0.004 1 0.017 1 0.016 1 0.018 1 0.004 1 0.011 1 0.016 1 0.017 1 0.004 1 0.013 1 0.016
MP3         1 0.005   1 0.004       1 0.013 1 0.018 1 0.020        
MP3=FULL   1 0.080 1 0.080 1 0.061 1 0.006 1 0.008 1 0.006 1 0.025 1 0.024 1 0.025 1 0.014 1 0.019 1 0.025   1 0.007 1 0.024  
MP4   1 0.104     1 0.011       1 0.006   1 0.009 1 0.002 1 0.000   1 0.017 1 0.006  
MP4=FULL   1 0.104     1 0.009       1 0.007     1 0.003 1 0.006   1 0.016 1 0.001  
B2PLYP 1 0.045 1 0.080 1 0.080 1 0.065 1 0.003 1 0.004 1 0.000 1 0.011 1 0.011 1 0.013 1 0.002 1 0.012 1 0.008   1 0.002 1 0.005  
B2PLYP=FULL 1 0.045 1 0.080 1 0.080 1 0.065 1 0.003 1 0.004 1 0.001 1 0.011 1 0.011 1 0.014 1 0.002 1 0.012 1 0.010   1 0.002 1 0.007  
B2PLYP=FULLultrafine 1 0.045 1 0.080 1 0.080 1 0.065 1 0.003 1 0.004 1 0.001 1 0.011 1 0.011 1 0.014 1 0.002 1 0.012 1 0.010   1 0.002 1 0.007  
Configuration interaction CID   1 0.070 1 0.070 1 0.049 1 0.016     1 0.032                  
CISD   1 0.073 1 0.073 1 0.054 1 0.014     1 0.030                  
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   1 0.096 1 0.096 1 0.084 1 0.004 1 0.003 1 0.006 1 0.013 1 0.013 1 0.014 1 0.002 1 0.008 1 0.011   1 0.005 1 0.008  
QCISD(T)         1 0.011     1 0.006     1 0.007 1 0.001 1 0.002   1 0.015 1 0.003  
QCISD(T)=FULL         1 0.010   1 0.013         1 0.002 1 0.008   1 0.014 1 0.005  
Coupled Cluster CCD   1 0.088 1 0.088 1 0.071 1 0.002 1 0.003 1 0.001 1 0.019 1 0.019 1 0.019 1 0.009 1 0.014 1 0.017   1 0.003 1 0.014  
CCSD         1 0.003         1 0.015 1 0.004 1 0.009 1 0.013   1 0.003 1 0.010  
CCSD=FULL         1 0.001         1 0.019 1 0.005 1 0.010 1 0.019   1 0.002 1 0.017  
CCSD(T)         1 0.011 1 0.009   1 0.007     1 0.006 1 0.001 1 0.003   1 0.014 1 0.002  
CCSD(T)=FULL         1 0.009           1 0.005 1 0.003 1 0.009   1 0.013 1 0.006  
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 1 0.006 1 0.029 1 0.005 1 0.030 1 0.000 1 0.000
density functional B3LYP 1 0.059 1 0.011 1 0.057 1 0.010 1 0.047 1 0.047
wB97X-D 1 0.035 1 0.007 1 0.034 1 0.008 1 0.025 1 0.025
Moller Plesset perturbation MP2 1 0.093 1 0.019 1 0.093 1 0.018 1 0.090 1 0.091
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.