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Comparison of experiment and theory for rTiCl

Species with coordinate rTiCl
Species Name
TiCl4 Titanium tetrachloride
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 PM6 4 0.006
composite G2 4 0.002
CBS-Q 4 0.001

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 aug-cc-pVTZ
hartree fock HF 4 0.003 4 0.016 4 0.005 4 0.032 8 0.002 4 0.002 4 0.006 4 0.008 4 0.008 4 0.000 4 0.008 4 0.010 4 0.017      
density functional LSDA 4 0.035 4 0.022 4 0.040                          
BLYP 4 0.006 4 0.037 4 0.017 4 0.056 8 0.034 4 0.030 4 0.033 4 0.025 4 0.025 4 0.026            
B1B95     4 0.022 4 0.015 4 0.013 4 0.010 4 0.007 4 0.017 4 0.017 4 0.013            
B3LYP 4 0.006 4 0.015 4 0.003 4 0.034 4 0.008 4 0.008 4 0.011 4 0.001 4 0.001 4 0.005   4 0.015 4 0.017     4 0.021
B3LYPultrafine                               4 0.021
B3PW91 4 0.014 4 0.003 4 0.016 4 0.021 4 0.005 4 0.005 4 0.002 4 0.012 4 0.012 4 0.007            
mPW1PW91 4 0.017 4 0.002 4 0.021 4 0.016 4 0.010 4 0.010 4 0.007 4 0.017 4 0.017 4 0.012            
M06-2X     4 0.019   4 0.009                      
PBEPBE 4 0.009 4 0.017 4 0.002 4 0.037 4 0.011 4 0.011   4 0.004 4 0.004 4 0.007 4 0.012   4 0.019      
PBEPBEultrafine         4 0.011                      
PBE1PBE         4 0.010                      
HSEh1PBE   4 0.001     4 0.009   4 0.005                  
TPSSh         4 0.002   4 0.006     4 0.002         4 0.012  
wB97X-D     4 0.026   4 0.013   4 0.009   4 0.024     4 0.001   4 0.009 4 0.001 4 0.002
B97D3   4 0.020     4 0.012   4 0.016   4 0.006   4 0.015       4 0.023 4 0.019
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 aug-cc-pVTZ
Moller Plesset perturbation MP2 4 0.004 4 0.048 4 0.006 4 0.057 8 0.002 4 0.003 4 0.003 8 0.029 4 0.023 4 0.002   4 0.003 4 0.002      
MP2=FULL 4 0.006 4 0.052 4 0.000 4 0.061 4 0.006 4 0.006 4 0.015 4 0.035 4 0.035 4 0.028            
MP3             4 0.026                  
MP3=FULL         4 0.032   4 0.036                  
MP4 4 0.005       4 0.186       4 0.069              
B2PLYP         4 0.014                   4 0.023  
Configuration interaction CID 4 0.006 4 0.023 4 0.010 4 0.036 4 0.008     4 0.025 4 0.025 4 0.010            
CISD 4 0.003 4 0.028 4 0.008 4 0.041 4 0.007     4 0.024 4 0.024 4 0.010            
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 aug-cc-pVTZ
Quadratic configuration interaction QCISD 4 0.000   4 0.024   4 0.025 4 0.025 4 0.019 4 0.005 4 0.005              
QCISD(T)         4 0.022                      
Coupled Cluster CCD 4 0.005 4 0.029 4 0.006 4 0.042 4 0.006 4 0.006 4 0.008 4 0.027 4 0.027              
CCSD         4 0.005                      
CCSD(T)         4 0.012                      
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 aug-cc-pVTZ

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         4 0.034   4 0.034   4 0.015 4 0.015
density functional B1B95         4 0.026          
B3LYP         4 0.041   4 0.040   4 0.023 4 0.018
Moller Plesset perturbation MP2         4 0.044   4 0.043   4 0.060 4 0.003
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.