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Comparison of experiment and theory for rHH

Species with coordinate rHH
Species Name
H2 Hydrogen diatomic
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 0.065
PM3 2 0.043
composite G2 2 0.011
G3 2 0.011
G3B3 2 0.001
G3MP2 1 0.011
G4 1 0.001
CBS-Q 1 0.012

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 2 0.029 2 0.007 2 0.007 2 0.011 1 0.011 2 0.009 2 0.009 2 0.010 2 0.006 2 0.009   1 0.007 1 0.006 2 0.007 2 0.007 2 0.008 2 0.007 2 0.007 2 0.008 1 0.007 1 0.014
density functional LSDA 2 0.005 2 0.025 2 0.025 2 0.022 2 0.022 2 0.022 2 0.022 2 0.023 2 0.024 2 0.022 1 0.023 1 0.023 1 0.024 2 0.038 2 0.023 1 0.022 2 0.038 1 0.023 1 0.022 1 0.023  
SVWN 1 0.005 2 0.025 1 0.025 1 0.022 1 0.022 1 0.022 2 0.022 1 0.023 1 0.024 1 0.022 1 0.023 1 0.023 1 0.024 1 0.038 1 0.023 1 0.022 1 0.038 1 0.023 1 0.022 1 0.023  
BLYP 2 0.008 2 0.009 2 0.009 2 0.007 3 0.006 2 0.006 2 0.006 2 0.005 2 0.007 2 0.006 1 0.005 1 0.005 1 0.006 2 0.026 2 0.005 1 0.004 2 0.025 1 0.005 1 0.004 1 0.005  
B1B95 2 0.013 2 0.004 2 0.004 2 0.000 2 0.000 2 0.000 2 0.000 2 0.001 2 0.002 2 0.000 1 0.000 1 0.000 1 0.001 2 0.019 2 0.000 1 0.001 2 0.018 1 0.000 1 0.001 1 0.000  
B3LYP 2 0.013 2 0.005 2 0.005 2 0.001 2 0.001 2 0.001 2 0.001 2 0.000 1 0.003 2 0.001 2 0.001 1 0.001 1 0.002 2 0.020 2 0.001 2 0.000 1 0.019 2 0.001 2 0.000 1 0.001 1 0.027
B3LYPultrafine 1 0.013 1 0.005 1 0.005 1 0.001 2 0.001 1 0.001 1 0.001 1 0.000 1 0.003 1 0.001 1 0.001 1 0.001 1 0.002 1 0.020 1 0.001 1 0.000 1 0.019 1 0.001 1 0.000 1 0.001  
B3PW91 1 0.013 2 0.006 2 0.006 2 0.002 2 0.002 2 0.002 2 0.002 2 0.002 1 0.004 2 0.002 1 0.003 1 0.003 1 0.004 2 0.019 2 0.003 1 0.002 2 0.019 1 0.003 1 0.002 1 0.003  
mPW1PW91 1 0.014 2 0.004 1 0.004 2 0.000 2 0.000 2 0.000 2 0.000 2 0.001 2 0.003 2 0.000 1 0.002 1 0.002 1 0.003 2 0.018 2 0.002 1 0.001 2 0.017 1 0.002 1 0.001 1 0.002  
M06-2X 1 0.019 1 0.000 2 0.003 1 0.005 1 0.005 1 0.005 1 0.005 1 0.004 1 0.001 1 0.005 1 0.003 1 0.003 1 0.001 1 0.013 1 0.003 1 0.004 1 0.013 1 0.003 1 0.005 1 0.003  
PBEPBE 1 0.007 2 0.012 1 0.012 1 0.009 2 0.009 2 0.009 2 0.009 2 0.009 2 0.010 2 0.009 2 0.009 1 0.009 1 0.010 2 0.028 2 0.009 1 0.009 1 0.027 2 0.009 1 0.009 1 0.009 1 0.035
PBEPBEultrafine 1 0.007 1 0.012 1 0.012 1 0.009 2 0.009 1 0.008 1 0.008 1 0.009 1 0.010 1 0.008 1 0.009 1 0.009 1 0.010 1 0.028 1 0.009 1 0.009 1 0.027 1 0.009 1 0.009 1 0.009  
PBE1PBE 1 0.014 1 0.006 1 0.006 1 0.002 1 0.002 1 0.002 1 0.002 1 0.003 1 0.005 1 0.002 1 0.004 1 0.004 1 0.004 1 0.020 1 0.004 1 0.003 1 0.019 1 0.004 1 0.003 1 0.004  
HSEh1PBE 1 0.014 2 0.006 1 0.006 1 0.002 2 0.002 1 0.002 1 0.002 1 0.002 1 0.005 1 0.002 1 0.003 1 0.003 1 0.004 1 0.020 1 0.004 1 0.003 1 0.019 1 0.004 1 0.003 1 0.004  
TPSSh   1 0.002 1 0.002 1 0.003 1 0.003 1 0.002 1 0.002 1 0.000   1 0.002     1 0.001 1 0.015 1 0.005   1 0.015 1 0.001   1 0.001  
wB97X-D     1 0.005   1 0.000   1 0.001   1 0.003       1 0.003 1 0.001 1 0.002     1 0.002   1 0.002  
B97D3   1 0.007     1 0.003       1 0.004                 1 0.003   1 0.003  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1 0.018 2 0.000 2 0.000 2 0.004 3 0.004 2 0.008 2 0.008 3 0.004 2 0.003 2 0.008 2 0.005 1 0.004 1 0.004 2 0.013 2 0.004 2 0.005 2 0.013 2 0.004 2 0.005 1 0.004 2 0.025
MP2=FULL 1 0.018 2 0.000 1 0.000 1 0.004 2 0.004 2 0.008 2 0.008 1 0.004 1 0.003 1 0.008 1 0.005 1 0.004 1 0.004 1 0.013 1 0.004 2 0.005 2 0.014 2 0.004 1 0.005 1 0.004 1 0.025
MP3 1 0.011 1 0.004 1 0.004 1 0.000 2 0.000 1 0.006 1 0.006 1 0.000 1 0.001 1 0.006 1 0.002 1 0.002 1 0.002 1 0.016 1 0.002 1 0.003 1 0.017 1 0.001 1 0.003 1 0.001  
MP3=FULL         1 0.000   1 0.006           1 0.002 1 0.016 1 0.002         1 0.001  
MP4 1 0.008 2 0.006 1 0.006 1 0.003 2 0.003 1 0.004 1 0.004 2 0.003 1 0.001 1 0.004 1 0.001 1 0.000 1 0.000 1 0.018 1 0.000 1 0.001 1 0.019 1 0.000 1 0.001 1 0.000  
MP4=FULL 1 0.008 1 0.006 1 0.006 1 0.003 1 0.003 1 0.004 1 0.004 1 0.003 1 0.001 1 0.004 1 0.001 1 0.000   1 0.018 1 0.000 1 0.001 1 0.019 1 0.000 1 0.001 1 0.000  
B2PLYP 1 0.016 1 0.002 1 0.002 1 0.002 1 0.002 1 0.003 1 0.003 1 0.002 1 0.000 1 0.003 1 0.001 1 0.001 1 0.001 1 0.017 1 0.001 1 0.002 1 0.016 1 0.001 1 0.002 1 0.001  
B2PLYP=FULL 1 0.016 1 0.002 1 0.002 1 0.002 1 0.002 1 0.003 1 0.003 1 0.002 1 0.000 1 0.003     1 0.001 1 0.017 1 0.001   1 0.016 1 0.001   1 0.001  
B2PLYP=FULLultrafine 1 0.016 1 0.002 1 0.002 1 0.002 1 0.002 1 0.003 1 0.003 1 0.002 1 0.000 1 0.003     1 0.001 1 0.017 1 0.001   1 0.016 1 0.001   1 0.001  
Configuration interaction CID 1 0.007 1 0.008 1 0.008 1 0.004 2 0.004 1 0.004 1 0.004 2 0.005 1 0.001 1 0.004 1 0.000 1 0.001   1 0.019 2 0.001 1 0.000 1 0.019 1 0.001 1 0.000 1 0.001  
CISD 1 0.007 2 0.008 1 0.008 1 0.004 2 0.005   1 0.003 1 0.005 1 0.002 1 0.003 1 0.001 1 0.001   1 0.019 2 0.001 1 0.000 1 0.020 1 0.001 1 0.000 1 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1 0.007 2 0.008 2 0.007 1 0.004 2 0.005 2 0.003 2 0.003 2 0.005 2 0.002 1 0.003 1 0.001 1 0.001 1 0.001 2 0.019 2 0.001 1 0.000 1 0.020 1 0.001 1 0.000 1 0.001  
QCISD(T) 1 0.007 1 0.008 1 0.008 1 0.005 2 0.005 2 0.003 2 0.003 2 0.005 1 0.002 1 0.003 1 0.001 1 0.001 1 0.001 2 0.019 2 0.001 1 0.000 1 0.020 1 0.002 1 0.001 1 0.002  
QCISD(T)=FULL         1 0.005   1 0.003             1 0.020 1 0.001 1 0.000 1 0.020 1 0.002 1 0.001 1 0.002  
Coupled Cluster CCD 1 0.007 2 0.008 1 0.008 1 0.004 2 0.004 2 0.004 2 0.004 2 0.005 1 0.001 1 0.004 2 0.000 1 0.001 1 0.000 2 0.019 2 0.001 2 0.000 2 0.020 2 0.001 2 0.000 1 0.001  
CCSD   2 0.008 1 0.008 1 0.004 2 0.005 2 0.003 2 0.003 2 0.005 1 0.002 1 0.003 2 0.001 1 0.001 1 0.001 2 0.019 2 0.001 1 0.000 2 0.020 2 0.001 1 0.000 1 0.001  
CCSD=FULL   1 0.008 1 0.008 1 0.004 1 0.004 1 0.003 1 0.003 1 0.005 1 0.002 1 0.003 1 0.001 1 0.001 1 0.001 1 0.019 1 0.001 1 0.000 1 0.020 1 0.001 1 0.000 1 0.001  
CCSD(T)   2 0.008 1 0.008 1 0.005 2 0.005 2 0.003 2 0.003 2 0.005   1 0.003 2 0.001 1 0.001 1 0.001 2 0.019 2 0.001 1 0.000 2 0.020 2 0.002 1 0.001 1 0.002  
CCSD(T)=FULL   1 0.008 1 0.008 1 0.005 1 0.005 1 0.003 1 0.003 1 0.005 1 0.002 1 0.003 1 0.001 1 0.001 1 0.001 1 0.020 1 0.001 1 0.000 1 0.020 1 0.002 1 0.001 1 0.002  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ Sadlej_pVTZ

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 2 0.010 2 0.010 2 0.010 2 0.010 2 0.010 2 0.010
density functional LSDA 1 0.023 1 0.023 1 0.023 1 0.023 1 0.023 1 0.023
SVWN 1 0.023 1 0.023 1 0.023 1 0.023 1 0.023 1 0.023
BLYP 1 0.007 1 0.007 1 0.005 1 0.005 1 0.007 1 0.007
B1B95 2 0.001 1 0.001 1 0.001 1 0.001 1 0.000 1 0.000
B3LYP 2 0.002 2 0.002 2 0.000 2 0.000 2 0.002 2 0.002
B3LYPultrafine 1 0.002 1 0.002 1 0.000 1 0.000 1 0.002 1 0.002
B3PW91 1 0.003 1 0.003 1 0.002 1 0.002 1 0.003 1 0.003
mPW1PW91 1 0.001 1 0.001 1 0.001 1 0.001 1 0.001 1 0.001
M06-2X 1 0.004 1 0.004 1 0.004 1 0.004 1 0.004 1 0.004
PBEPBE 1 0.010 1 0.010 1 0.009 1 0.009 1 0.010 1 0.010
PBEPBEultrafine 1 0.010 1 0.010 1 0.009 1 0.009 1 0.010 1 0.010
PBE1PBE 1 0.003 1 0.003 1 0.003 1 0.003 1 0.003 1 0.003
HSEh1PBE 1 0.003 1 0.003 1 0.002 1 0.002 1 0.003 1 0.003
Moller Plesset perturbation MP2 2 0.003 2 0.003 2 0.004 2 0.004 2 0.003 2 0.003
MP2=FULL 1 0.003 1 0.003 1 0.004 1 0.004 1 0.003 1 0.003
MP3 1 0.001 1 0.001 1 0.000 1 0.000 1 0.001 1 0.001
MP4 1 0.004 1 0.004 1 0.003 1 0.003 1 0.004 1 0.004
MP4=FULL 1 0.004 1 0.004 1 0.003 1 0.003 1 0.004 1 0.004
B2PLYP 1 0.001 1 0.001 1 0.002 1 0.002 1 0.001 1 0.001
Configuration interaction CID 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005
CISD 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005
Quadratic configuration interaction QCISD 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005
QCISD(T) 1 0.006 1 0.006 1 0.005 1 0.005 1 0.006 1 0.006
Coupled Cluster CCD 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005
CCSD 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005
CCSD=FULL 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005 1 0.005
CCSD(T) 1 0.006 1 0.006 1 0.005 1 0.005 1 0.006 1 0.006
CCSD(T)=FULL 1 0.006 1 0.006 1 0.005 1 0.005 1 0.006 1 0.006
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.