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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 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      
density functional LSDA 4 0.035 4 0.022 4 0.040                        
SVWN   4 0.022     4 0.027   4 0.025         4 0.019      
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 0.021
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 0.014   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        
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 0.006           4 0.023
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 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      
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 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 cc-pVDZ cc-pVTZ aug-cc-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 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.