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Comparison of experiment and theory for rHP

Species with coordinate rHP
Species Name
PH phosphorus monohydride
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 3 0.080
PM3 5 0.107
PM6 7 0.039
composite G2 5 0.016
G3 5 0.016
G3B3 5 0.016
G4 5 0.011
CBS-Q 5 0.016

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-pV(T+d)Z
hartree fock HF 3 0.021 5 0.019 5 0.017 5 0.023 8 0.017 5 0.013 5 0.013 5 0.014 5 0.012 5 0.012 2 0.008 5 0.008 5 0.007 5 0.010 5 0.012 5 0.006 5 0.010 5 0.012 4 0.008
ROHF   2 0.021 2 0.008   2 0.007 2 0.005 2 0.006 2 0.005         2 0.008 2 0.003          
density functional LSDA 5 0.018 5 0.042 5 0.024 5 0.064 5 0.027 5 0.027 5 0.026 5 0.026 5 0.024 5 0.023     5 0.036 5 0.022 1 0.016 5 0.035 3 0.021 1 0.015  
SVWN   5 0.057         5 0.026         5 0.027              
BLYP 3 0.027 5 0.055 5 0.024 5 0.064 10 0.028 5 0.027 5 0.027 5 0.026 5 0.024 5 0.023     5 0.037 5 0.021   2 0.037      
B1B95 5 0.008 5 0.027 5 0.010 5 0.044 5 0.011 5 0.011 5 0.010 5 0.011 5 0.010 5 0.008     5 0.020 5 0.007 3 0.005 5 0.019 3 0.006 3 0.005  
B3LYP 5 0.012 5 0.041 5 0.012 5 0.050 5 0.016 5 0.014 5 0.014 5 0.014 3 0.011 5 0.011 2 0.007 5 0.015 5 0.024 5 0.010 5 0.007 5 0.023 5 0.009 5 0.007 4 0.008
B3LYPultrafine         5 0.016                       5 0.009    
B3PW91 3 0.012 5 0.041 5 0.012 5 0.047 5 0.014 5 0.013 5 0.013 5 0.013 3 0.011 5 0.010     5 0.023 5 0.010   2 0.024      
mPW1PW91 5 0.012 5 0.038 3 0.010 5 0.044 5 0.011 5 0.010 5 0.010 5 0.011 5 0.010 5 0.008     5 0.020 5 0.009   2 0.021      
M06-2X     5 0.008   5 0.009                            
PBEPBE 3 0.024 5 0.056 3 0.022 3 0.060 5 0.027 5 0.026 5 0.026 5 0.026 5 0.024 5 0.023 2 0.019   5 0.036 5 0.023 3 0.018 2 0.035 4 0.023 3 0.018 2 0.021
PBEPBEultrafine         2 0.029                            
PBE1PBE         5 0.013                            
HSEh1PBE   5 0.040     5 0.013   5 0.012             5 0.010          
TPSSh         5 0.011   5 0.010     5 0.008       5 0.008          
wB97X-D     7 0.009   7 0.010   7 0.008   7 0.007     7 0.011 7 0.008 7 0.006     7 0.005    
B97D3   7 0.045     7 0.023       7 0.018               7 0.015    
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-pV(T+d)Z
Moller Plesset perturbation MP2 3 0.004 5 0.034 5 0.009 5 0.042 10 0.009 5 0.011 5 0.010 10 0.008 5 0.009 5 0.007   5 0.006 5 0.012 5 0.006 5 0.008 5 0.014 5 0.006 5 0.007 4 0.003
MP2=FULL 3 0.004 5 0.034 3 0.011 3 0.040 5 0.009 5 0.011 5 0.011 5 0.008 3 0.012 3 0.010     5 0.011 3 0.010 5 0.011 4 0.014 6 0.006 3 0.014 4 0.006
MP3         5 0.012   5 0.009                        
MP3=FULL         5 0.011                            
MP4   5 0.046     5 0.015     2 0.017 3 0.009         3 0.008          
B2PLYP         5 0.010                 5 0.005          
Configuration interaction CID   3 0.043 3 0.008 3 0.051 5 0.013     5 0.012           2 0.005          
CISD   5 0.048 3 0.008 3 0.052 5 0.013     3 0.010           2 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   5 0.050 5 0.040 3 0.056 5 0.016 5 0.008 5 0.008 5 0.016 5 0.008 3 0.006     5 0.019 5 0.007         4 0.004
QCISD(T)         5 0.018 2 0.007 2 0.006 2 0.021         5 0.021 5 0.008   3 0.020 3 0.007    
Coupled Cluster CCD   5 0.048 3 0.010 3 0.054 5 0.015 5 0.008 5 0.008 5 0.015 3 0.009 3 0.006     5 0.018 5 0.006   3 0.017 3 0.006    
CCSD         5 0.016 2 0.005 2 0.004 2 0.018         2 0.023 2 0.008          
CCSD(T)   2 0.054     4 0.019 2 0.007 2 0.006 2 0.021 2 0.007   2 0.007   5 0.021 5 0.008 2 0.005 3 0.020 3 0.007   5 0.007
CCSD(T)=FULL         3 0.015                   2 0.001     2 0.001 2 0.001
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-pV(T+d)Z

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 5 0.039 5 0.010 5 0.035 5 0.011 5 0.024 5 0.018
density functional B1B95 2 0.067 2 0.035        
B3LYP 5 0.065 5 0.032 5 0.062 5 0.031 5 0.049 5 0.040
Moller Plesset perturbation MP2 5 0.058 5 0.025 5 0.054 5 0.024 5 0.040 5 0.033
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.