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Comparison of experiment and theory for rHO

Species with coordinate rHO
Species Name
CH2NOH formaldoxime
CF3COOH trifluoroacetic acid
HOCH2COOH Hydroxyacetic acid
HOCO Hydrocarboxyl radical
OH Hydroxyl radical
HClO4 perchloric acid
CaOH Calcium monohydroxide
C2H4O4 Formic acid dimer
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 13 0.026
PM3 15 0.030
PM6 12 0.679
composite G2 15 0.014
G3 13 0.014
G3B3 15 0.015
G3MP2 3 0.007
G4 11 0.012
CBS-Q 13 0.020

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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 16 0.031 16 0.015 16 0.015 16 0.020 20 0.490 16 0.025 16 0.025 16 0.030 16 0.026 16 0.026 16 0.548 15 0.023 15 0.027 11 0.028 14 0.026 14 0.028 11 0.028 1 0.029 1 0.022 1 0.029
ROHF 1 0.031 1 0.016 1 0.016 1 0.002 2 0.013 1 0.008 1 0.008 1 0.013 1 0.009 1 0.009   1 0.004 1 0.009 1 0.010 1 0.007 1 0.009 1 0.010      
density functional LSDA 15 0.068 15 0.065 15 0.042 15 0.027 15 0.024 15 0.021 15 0.027 15 0.018 15 0.019 15 0.020 7 0.019 15 0.025 15 0.020 1 0.020 14 0.070 10 0.077 1 0.021 1 0.003 1 0.010 1 0.003
SVWN   14 0.624     13 0.627 7 0.020 14 0.596 7 0.019 7 0.019 7 0.020 12 0.644 7 0.023 7 0.019   6 0.021 6 0.019   1 0.003 1 0.010 1 0.003
BLYP 16 0.079 16 0.046 16 0.046 16 0.028 28 0.024 16 0.021 16 0.023 16 0.018 16 0.020 16 0.019 7 0.020 15 0.023 15 0.017   5 0.017 5 0.017   1 0.003 1 0.012 1 0.003
B1B95 14 0.055 15 0.030 15 0.030 15 0.017 15 0.016 15 0.015 15 0.015 15 0.016 14 0.016 14 0.016 7 0.020 14 0.016 15 0.016 9 0.003 14 0.016 14 0.016 9 0.003 1 0.012 1 0.004 1 0.012
B3LYP 15 0.076 15 0.033 16 0.034 16 0.020 16 0.017 16 0.013 16 0.014 16 0.014 16 0.013 16 0.016 16 0.561 15 0.014 15 0.012 11 0.011 14 0.013 15 0.012 11 0.011 1 0.008 1 0.001 1 0.008
B3LYPultrafine   5 0.030     15 0.015 5 0.013 5 0.015 5 0.018     5 0.015 6 0.014 6 0.013   5 0.014 11 0.013        
B3PW91 16 0.073 16 0.064 16 0.064 16 0.018 16 0.015 16 0.012 16 0.012 16 0.013 16 0.012 16 0.016 7 0.012 15 0.016 15 0.010   5 0.012 5 0.012   1 0.009 1 0.001 1 0.009
mPW1PW91 16 0.058 16 0.032 16 0.032 16 0.016 16 0.013 16 0.011 16 0.012 16 0.014 16 0.012 16 0.011 7 0.013 15 0.012 15 0.010   8 0.013 8 0.014   1 0.011 1 0.004 1 0.011
M06-2X 7 0.046 7 0.028 16 0.020 7 0.019 14 0.592 7 0.020 7 0.019 7 0.020 7 0.020 7 0.020 7 0.019 7 0.020 7 0.020   6 0.021 6 0.021   1 0.009 1 0.002 1 0.009
PBEPBE 16 0.076 16 0.046 16 0.045 16 0.028 16 0.022 16 0.018 16 0.019 16 0.016 16 0.016 16 0.019 7 0.014 15 0.024 15 0.015 9 0.014 9 0.021 9 0.015 9 0.015 1 0.001 1 0.009 1 0.001
PBEPBEultrafine   5 0.040     6 0.020 5 0.014 5 0.014 5 0.013     5 0.013 6 0.025 6 0.020   5 0.014 5 0.021        
PBE1PBE 7 0.050 7 0.026 7 0.026 7 0.019 14 0.600 7 0.019 7 0.019 7 0.020 7 0.020 7 0.020 7 0.019 7 0.019 7 0.020   6 0.020 6 0.021   1 0.010 1 0.003 1 0.010
HSEh1PBE 7 0.050 13 0.647 7 0.026 7 0.019 16 0.553 7 0.019 13 0.615 7 0.020 7 0.020 7 0.020 7 0.019 7 0.019 13 0.605   6 0.020 6 0.021   1 0.011 1 0.003 1 0.010
TPSSh 4 0.054 5 0.033 5 0.033 5 0.020 13 0.018 5 0.016 13 0.015 5 0.015 4 0.013 12 0.014 5 0.016 5 0.019 13 0.014 4 0.012 5 0.012 5 0.011 3 0.005      
wB97X-D 5 0.085 5 0.025 16 0.027 5 0.012 16 0.015 5 0.015 16 0.013 5 0.020 16 0.015 5 0.016 16 0.015 16 0.014 16 0.015 5 0.018 5 0.016 15 0.015 5 0.018      
B97D3 4 0.106 15 0.037 4 0.042 4 0.020 15 0.017 4 0.018 4 0.010 4 0.014 15 0.014 4 0.010 4 0.012 4 0.021 4 0.010 4 0.011 4 0.011 14 0.013 4 0.011      
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 15 0.050 16 0.030 16 0.030 16 0.019 28 0.018 16 0.016 18 0.016 27 0.015 16 0.016 16 0.016 16 0.555 15 0.016 15 0.015 10 0.017 14 0.016 15 0.015 10 0.017 1 0.008 1 0.001 1 0.008
MP2=FULL 15 0.050 16 0.029 16 0.029 16 0.018 17 0.018 16 0.013 16 0.014 16 0.016 16 0.014 16 0.013 7 0.016 15 0.016 15 0.012 10 0.012 10 0.013 16 0.013 9 0.004 1 0.009 1 0.001 1 0.009
ROMP2 1 0.055 1 0.035 1 0.035 1 0.022 1 0.021 1 0.011 1 0.012 1 0.007 1 0.008 1 0.010   1 0.016 1 0.010 1 0.009 1 0.015 1 0.011 1 0.009      
MP3         14 0.013   12 0.011       4 0.001 4 0.005 4 0.002              
MP3=FULL   4 0.021 4 0.021 4 0.010 12 0.014 4 0.002 12 0.011 4 0.006 4 0.003 4 0.001 4 0.001 4 0.005 4 0.003   4 0.004 4 0.003        
MP4 1 0.083 14 0.032     15 0.017       15 0.009 1 0.021 5 0.007 5 0.011 12 0.008   4 0.009 4 0.006   1 0.007   1 0.008
MP4=FULL   5 0.028     5 0.017       5 0.004     5 0.010 4 0.003   4 0.009 4 0.003        
B2PLYP 6 0.049 6 0.028 6 0.028 6 0.020 13 0.618 6 0.021 6 0.020 6 0.022 6 0.021 6 0.021 6 0.021 6 0.021 13 0.018   5 0.022 5 0.022        
B2PLYP=FULL 6 0.049 6 0.028 6 0.027 6 0.020 6 0.021 6 0.021 6 0.020 6 0.022 6 0.021 6 0.021 6 0.021 6 0.021 6 0.021   5 0.022 5 0.023        
B2PLYP=FULLultrafine 5 0.049 5 0.023 5 0.023 5 0.017 5 0.018 5 0.016 5 0.016 5 0.020 5 0.018 5 0.016 5 0.017 5 0.014 5 0.015   5 0.015 5 0.016        
Configuration interaction CID   15 0.025 14 0.023 14 0.010 15 0.013     14 0.013 1 0.014 1 0.013                    
CISD   15 0.026 14 0.024 14 0.011 15 0.013     14 0.013 1 0.014 1 0.014                    
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD 1 0.084 15 0.032 14 0.029 14 0.018 15 0.016 15 0.009 15 0.010 15 0.010 15 0.009 15 0.009 6 0.005 14 0.010 14 0.008   7 0.010 7 0.010   1 0.012 1 0.003 1 0.012
QCISD(T)   1 0.053 1 0.057 1 0.035 16 0.570   2 1.614 5 0.011 2 1.592   6 0.007 14 0.011 12 0.005   9 0.009 10 0.005   1 0.009 1 0.001 1 0.009
QCISD(T)=FULL         4 0.016   4 0.006         4 0.009 4 0.002 3 0.001 4 0.008 4 0.003 3 0.001      
QCISD(TQ)         3 0.016   3 0.004         3 0.009 3 0.002 3 0.000 3 0.008 3 0.003        
QCISD(TQ)=FULL         3 0.016   3 0.003         3 0.008 3 0.000 3 0.001 3 0.007 3 0.001        
Coupled Cluster CCD 1 0.077 15 0.029 14 0.027 15 0.016 16 0.015 15 0.009 15 0.009 15 0.010 15 0.009 15 0.009 6 0.005 14 0.009 14 0.008   11 0.009 12 0.008     1 0.005  
CCSD   1 0.050 1 0.054 1 0.034 15 0.019   1 0.025 1 0.020 1 0.020 6 0.021 6 0.020 9 0.017 9 0.018 3 0.002 5 0.023 4 0.002 3 0.002 1 0.012 1 0.003 1 0.012
CCSD=FULL         4 0.015         4 0.001 5 0.004 5 0.008 5 0.002 3 0.004 4 0.006 4 0.002 3 0.003      
CCSD(T)     1 0.056 1 0.035 12 0.657 4 0.005 5 1.024 5 0.011 5 1.006 4 0.010 6 0.006 14 0.011 11 0.004 8 0.001 11 0.010 10 0.005 8 0.001 1 0.009 1 0.001 1 0.009
CCSD(T)=FULL         10 0.031           6 0.006 8 0.011 5 0.005 8 0.002 6 0.011 4 0.003 8 0.002 1 0.011   1 0.011
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 cc-pV(T+d)Z 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 16 0.018 15 0.021 16 0.020 15 0.023 16 0.019 16 0.019
density functional B3LYP 16 0.024 15 0.017 16 0.021 15 0.015 16 0.022 16 0.023
wB97X-D 5 0.017 5 0.016 5 0.011 5 0.017 5 0.014 5 0.014
Moller Plesset perturbation MP2 16 0.024 15 0.020 16 0.021 15 0.017 16 0.022 16 0.023
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.