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Comparison of experiment and theory for rHN

Species with coordinate rHN
Species Name
HNCS Isothiocyanic acid
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 4 0.003
PM3 4 0.030
PM6 8 0.000
composite G2 8 0.016
G3 8 0.016
G3B3 8 0.001
G3MP2 4 0.015
G4 8 0.002
CBS-Q 8 0.017

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 8 0.015 8 0.007 8 0.007 8 0.018 8 0.015 8 0.017 8 0.017 8 0.020 8 0.017 8 0.017   8 0.017 4 0.019 8 0.013 8 0.019 4 0.020 8 0.016 8 0.019 4 0.019
density functional LSDA 8 0.035 8 0.018 8 0.018 8 0.009 8 0.009 8 0.007 8 0.007 8 0.005 8 0.006 8 0.006   4 0.006   8 0.011 8 0.005   8 0.007 4 0.005  
BLYP 8 0.042 8 0.017 8 0.017 8 0.008 8 0.008 8 0.006 8 0.006 8 0.004 8 0.005 8 0.006   4 0.004   8 0.010 8 0.003   4 0.006 4 0.003  
B1B95 4 0.030 4 0.005 4 0.005 4 0.004 4 0.003 4 0.003 4 0.006 4 0.008 4 0.006 4 0.006   4 0.007   4 0.002 4 0.008   4 0.005 4 0.008  
B3LYP 8 0.033 8 0.009 8 0.009 8 0.000 8 0.001 8 0.001 8 0.001 8 0.004 8 0.002 8 0.002   8 0.003 4 0.005 8 0.003 8 0.005 4 0.005 8 0.001 8 0.005 4 0.005
B3LYPultrafine   4 0.009     8 0.001 4 0.001 4 0.001 4 0.004       4 0.003   4 0.003 4 0.005   4 0.001 8 0.005  
B3PW91 8 0.032 8 0.008 8 0.008 8 0.002 8 0.001 8 0.003 8 0.003 8 0.006 8 0.004 8 0.004   4 0.004   8 0.001 8 0.006   4 0.003 4 0.006  
mPW1PW91 8 0.030 8 0.006 8 0.006 8 0.004 8 0.003 8 0.005 8 0.005 8 0.008 8 0.006 8 0.005   4 0.006   8 0.001 8 0.007   4 0.005 4 0.007  
M06-2X 4 0.029 4 0.010 4 0.009 4 0.001 8 0.000 4 0.002 4 0.003 4 0.005 4 0.003 4 0.003   4 0.004   4 0.001 4 0.005   4 0.003 4 0.005  
PBEPBE 8 0.039 8 0.017 8 0.017 8 0.007 8 0.007 8 0.005 8 0.005 8 0.002 8 0.004 8 0.004   4 0.004 4 0.001 8 0.009 8 0.002   4 0.005 4 0.002  
PBEPBEultrafine   4 0.017     4 0.007 4 0.005 4 0.005 4 0.002       4 0.004   4 0.009 4 0.002   4 0.005 4 0.002  
PBE1PBE 4 0.029 4 0.007 4 0.007 4 0.003 8 0.002 4 0.002 4 0.004 4 0.007 4 0.004 4 0.004   4 0.005   4 0.000 4 0.006   4 0.004 4 0.006  
HSEh1PBE 4 0.030 4 0.007 4 0.007 4 0.003 8 0.002 4 0.004 8 0.004 4 0.007 4 0.005 4 0.005   4 0.005   4 0.000 4 0.006   4 0.004 4 0.006  
TPSSh 4 0.035 4 0.010 4 0.010 4 0.001 8 0.001 4 0.002 8 0.002 4 0.004 4 0.002 4 0.002   4 0.003   4 0.003 8 0.004 4 0.004 4 0.001 4 0.004 4 0.004
wB97X-D 4 0.031 4 0.006 4 0.006 4 0.003 4 0.002 4 0.004 4 0.004 4 0.007 4 0.005 4 0.005   4 0.006   4 0.000 4 0.007 4 0.008 4 0.004 4 0.007 4 0.008
B97D3 4 0.038 4 0.012 4 0.012 4 0.002 4 0.002 4 0.000 4 0.000 4 0.002 4 0.001 4 0.001 4 0.004 4 0.001   4 0.004 4 0.003 4 0.003 4 0.000 4 0.003 4 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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 8 0.032 8 0.007 8 0.007 8 0.001 8 0.000 8 0.006 8 0.006 8 0.007 8 0.004 8 0.005   8 0.006 4 0.008 8 0.001 8 0.008 4 0.009 8 0.001 4 0.007 4 0.008
MP2=FULL 8 0.032 8 0.007 8 0.007 8 0.001 8 0.000 8 0.007 8 0.007 8 0.007 8 0.005 8 0.006   4 0.006   8 0.000 8 0.010 4 0.011 4 0.002 4 0.009 4 0.010
MP3         8 0.001   8 0.007         4 0.007   4 0.000 4 0.009        
MP3=FULL   4 0.006 4 0.006 4 0.001 8 0.001 4 0.008 8 0.008 4 0.008 4 0.006 4 0.008   4 0.007   4 0.001 4 0.011   4 0.003 4 0.010  
MP4   8 0.009     8 0.001       8 0.003     4 0.004   4 0.002 8 0.006   4 0.000 4 0.005  
MP4=FULL   4 0.009     4 0.001       4 0.003         4 0.002 4 0.008   4 0.000 4 0.007  
B2PLYP 4 0.031 4 0.007 4 0.007 4 0.002 8 0.001 4 0.004 4 0.004 4 0.007 4 0.004 4 0.004   4 0.005   4 0.001 8 0.007   4 0.003 4 0.007  
B2PLYP=FULL 4 0.031 4 0.007 4 0.007 4 0.002 4 0.001 4 0.005 4 0.005 4 0.007 4 0.004 4 0.005   4 0.005   4 0.000 4 0.007   4 0.003 4 0.007  
B2PLYP=FULLultrafine 4 0.031 4 0.007 4 0.007 4 0.002 4 0.001 4 0.005 4 0.005 4 0.007 4 0.004 4 0.005   4 0.005   4 0.000 4 0.007   4 0.003 4 0.007  
Configuration interaction CID   8 0.006 8 0.006 8 0.001 8 0.002     8 0.009                      
CISD   8 0.007 8 0.007 8 0.000 8 0.002     8 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   8 0.009 8 0.009 8 0.002 8 0.001 8 0.006 8 0.006 8 0.006 8 0.004 8 0.005   4 0.005   4 0.002 4 0.008   4 0.000 4 0.007  
QCISD(T)         8 0.002     4 0.005       4 0.004   4 0.003 4 0.006   4 0.001 4 0.005  
QCISD(T)=FULL         4 0.002   4 0.006             4 0.002 4 0.008 4 0.009 4 0.000 4 0.007 4 0.009
QCISD(TQ)         4 0.002   4 0.005             4 0.003 4 0.006 4 0.007 4 0.001 4 0.005  
QCISD(TQ)=FULL         4 0.002   4 0.006             4 0.002 4 0.008 4 0.009 4 0.000 4 0.007  
Coupled Cluster CCD   8 0.008 8 0.008 8 0.002 8 0.001 8 0.006 8 0.006 8 0.006 8 0.004 8 0.005   4 0.006   4 0.001 4 0.008   4 0.001 4 0.007  
CCSD         8 0.001         4 0.005   4 0.005   4 0.002 4 0.008 4 0.009 4 0.000 4 0.007 4 0.009
CCSD=FULL         4 0.001         4 0.006   4 0.005   4 0.001 4 0.010 4 0.011 4 0.001 4 0.009 4 0.010
CCSD(T)         8 0.002 4 0.005 4 0.005 4 0.005       4 0.004   4 0.003 4 0.006 4 0.007 4 0.001 4 0.005 4 0.007
CCSD(T)=FULL         8 0.002             4 0.004   4 0.002 4 0.008 4 0.009 4 0.000 4 0.007 4 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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         8 0.014 8 0.012 8 0.018 8 0.016 8 0.017 8 0.017
density functional B3LYP         8 0.006 8 0.006 8 0.000 8 0.001 8 0.003 8 0.003
wB97X-D         4 0.001 4 0.002 4 0.004 4 0.002 4 0.003 4 0.003
Moller Plesset perturbation MP2         8 0.008 8 0.005 8 0.002 8 0.001 8 0.005 8 0.005
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.