return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rHTi

Species with coordinate rHTi
Species Name
TiH Titanium 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 PM6 1 0.273
composite G2 1 0.080
CBS-Q 1 0.080

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1 0.071 1 0.099 1 0.099 1 0.082 1 0.081 1 0.078 1 0.072 1 0.016 1 0.018 1 0.079 1 0.071 1 0.074 1 0.075 1 0.076 1 0.074 1 0.076 1 0.076
ROHF   1 0.099 1 0.099 1 0.083 1 0.080 1 0.078 1 0.075 1 0.015 1 0.018   1 0.073 1 0.075 1 0.075 1 0.075 1 0.075 1 0.075 1 0.075
density functional LSDA 1 0.080 1 0.033 1 0.033 1 0.049 1 0.049 1 0.057 1 0.079 1 0.074 1 0.076 1 0.056 1 0.074 1 0.077 1 0.078   1 0.079 1 0.078  
SVWN   1 0.033     1 0.049 1 0.057 1 0.079 1 0.074 1 0.076 1 0.056   1 0.077 1 0.078   1 0.079 1 0.078  
BLYP 1 0.037 1 0.020 1 0.020 1 0.006 1 0.005 1 0.001 1 0.024 1 0.015 1 0.017 1 0.000 1 0.017 1 0.012 1 0.012        
B1B95 1 0.070 1 0.007 1 0.007 1 0.013 1 0.013 1 0.013 1 0.041 1 0.050 1 0.051 1 0.018 1 0.038 1 0.041 1 0.041   1 0.041 1 0.041  
B3LYP 1 0.058 1 0.020 1 0.020 1 0.006 1 0.006 1 0.012 1 0.037 1 0.039 1 0.040 1 0.010 1 0.033 1 0.034 1 0.035 1 0.035 1 0.035 1 0.035 1 0.036
B3LYPultrafine   1 0.020     1 0.007 1 0.012 1 0.037 1 0.040     1 0.033 1 0.035 1 0.036   1 0.035 1 0.036  
B3PW91 1 0.069 1 0.002 1 0.002 1 0.017 1 0.018 1 0.024 1 0.046 1 0.054 1 0.055 1 0.023 1 0.042 1 0.045 1 0.045        
mPW1PW91 1 0.072 1 0.003 1 0.003 1 0.016 1 0.016 1 0.022 1 0.043 1 0.055 1 0.055 1 0.021 1 0.041 1 0.043 1 0.043   1 0.044 1 0.043  
M06-2X 1 0.066 1 0.048 1 0.048 1 0.019 1 0.017 1 0.013 1 0.007 1 0.027 1 0.027 1 0.014 1 0.006 1 0.011 1 0.010   1 0.010 1 0.011  
PBEPBE 1 0.059 1 0.003 1 0.003 1 0.021 1 0.022 1 0.028 1 0.052 1 0.050 1 0.052 1 0.028 1 0.047 1 0.051 1 0.052   1 0.053 1 0.052  
PBEPBEultrafine   1 0.004     1 0.022 1 0.029 1 0.018 1 0.051     1 0.025 1 0.016 1 0.015   1 0.015 1 0.015  
PBE1PBE 1 0.072 1 0.005 1 0.005 1 0.014 1 0.015 1 0.015 1 0.042 1 0.053 1 0.054 1 0.019 1 0.040 1 0.042 1 0.042   1 0.043 1 0.042  
HSEh1PBE 1 0.070 1 0.008 1 0.008 1 0.012 1 0.013 1 0.018 1 0.041 1 0.050 1 0.051 1 0.017 1 0.039 1 0.041 1 0.041   1 0.041 1 0.041  
TPSSh   1 0.008 1 0.008 1 0.010 1 0.011 1 0.016 1 0.039 1 0.046     1 0.036 1 0.039 1 0.039   1 0.040 1 0.039  
wB97X-D     1 0.013   1 0.006   1 0.012   1 0.030   1 0.014 1 0.012 1 0.010     1 0.009  
B97D3   1 0.052     1 0.022       1 0.002             1 0.040  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1 0.056 1 0.096 1 0.096 1 0.069   1 0.041 1 0.026   1 0.032 1 0.035 1 0.028 1 0.030 1 0.024 1 0.023 1 0.036 1 0.028 1 0.025
MP2=FULL 1 0.057 1 0.097 1 0.097 1 0.064 1 0.040 1 0.017 1 0.007 1 0.063 1 0.070 1 0.008 1 0.012 1 0.009 1 0.034 1 0.032 1 0.013 1 0.029 1 0.037
ROMP2 1 0.057 1 0.095 1 0.095 1 0.069 1 0.056 1 0.039 1 0.025 1 0.028 1 0.031 1 0.033 1 0.029 1 0.029 1 0.022   1 0.035    
MP3         1 0.058   1 0.022       1 0.024 1 0.025 1 0.023        
MP3=FULL         1 0.048   1 0.001       1 0.001 1 0.003 1 0.014        
MP4   1 0.108     1 0.060       1 0.038   1 0.022 1 0.023 1 0.022   1 0.032 1 0.026  
MP4=FULL   1 0.113     1 0.049       1 0.063     1 0.007 1 0.023   1 0.006 1 0.018  
B2PLYP 1 0.059 1 0.050 1 0.050 1 0.022 1 0.017 1 0.009 1 0.016 1 0.036 1 0.037 1 0.007 1 0.013 1 0.015 1 0.016   1 0.012 1 0.015  
B2PLYP=FULL 1 0.059 1 0.051 1 0.051 1 0.020 1 0.010 1 0.000 1 0.028 1 0.047 1 0.050 1 0.003 1 0.026 1 0.028 1 0.037   1 0.029 1 0.036  
Configuration interaction CID       1 0.079 1 0.066     1 0.023                  
CISD   1 0.111 1 0.111 1 0.080 1 0.066     1 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1 0.118 1 0.118 1 0.086 1 0.070 1 0.046 1 0.029 1 0.021 1 0.029 1 0.037 1 0.036 1 0.029 1 0.028   1 0.038 1 0.032  
QCISD(T)         1 0.068           1 0.032 1 0.027 1 0.025   1 0.035 1 0.029  
QCISD(T)=FULL         1 0.055   1 0.001         1 0.006 1 0.025 1 0.023 1 0.008 1 0.021 1 0.026
QCISD(TQ)=FULL         1 0.056   1 0.001         1 0.006 1 0.024 1 0.022 1 0.008 1 0.019  
Coupled Cluster CCD   1 0.113 1 0.113 1 0.084 1 0.069 1 0.047 1 0.033 1 0.021 1 0.028 1 0.040 1 0.038 1 0.035 1 0.035   1 0.045 1 0.039  
CCSD         1 0.069           1 0.036 1 0.029 1 0.028 1 0.028 1 0.038 1 0.032 1 0.029
CCSD=FULL         1 0.055           1 0.005 1 0.003 1 0.018 1 0.016 1 0.004 1 0.014 1 0.021
CCSD(T)         1 0.067           1 0.031 1 0.026 1 0.024 1 0.023 1 0.035 1 0.029 1 0.026
CCSD(T)=FULL         1 0.055           1 0.003 1 0.006 1 0.024 1 0.023 1 0.008 1 0.020 1 0.026
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1 0.074   1 0.074   1 0.056 1 0.074
density functional B3LYP 1 0.025   1 0.024   1 0.064 1 0.033
Moller Plesset perturbation MP2 1 0.049   1 0.050   1 0.043 1 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.