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Comparison of experiment and theory for rClTi

Species with coordinate rClTi
Species Name
TiCl Titanium Monochloride
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 0.084
composite G2 1 0.074
CBS-Q 1 0.071

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1 0.023 1 0.137 1 0.092 1 0.112 1 0.074 1 0.074 1 0.069 1 0.045 1 0.045 1 0.064 1 0.069 1 0.063 1 0.060 1 0.067 1 0.062
ROHF   1 0.138 1 0.093 1 0.113 1 0.075 1 0.075 1 0.071 1 0.048 1 0.048   1 0.070 1 0.065 1 0.061 1 0.069 1 0.063
density functional LSDA 1 0.091 1 0.081 1 0.081 1 0.008 1 0.062 1 0.062 1 0.034 1 0.019 1 0.019 1 0.077 1 0.025 1 0.039 1 0.042 1 0.038 1 0.042
SVWN   1 0.037     1 0.062 1 0.062 1 0.034 1 0.019 1 0.019 1 0.077   1 0.039 1 0.042 1 0.038 1 0.042
BLYP 1 0.035 1 0.062 1 0.020 1 0.045 1 0.012 1 0.012 1 0.020 1 0.006 1 0.006 1 0.001 1 0.020 1 0.025 1 0.023 1 0.020 1 0.021
B1B95 1 0.057 1 0.004 1 0.004 1 0.016 1 0.016 1 0.016   1 0.026 1 0.026 1 0.024 1 0.023 1 0.031 1 0.034 1 0.028  
B3LYP 1 0.045 1 0.039 1 0.039 1 0.027 1 0.003 1 0.003 1 0.017 1 0.009 1 0.009 1 0.012 1 0.011 1 0.020 1 0.020 1 0.016 1 0.018
B3LYPultrafine   1 0.038     1 0.002 1 0.002 1 0.016 1 0.009     1 0.011 1 0.020 1 0.019 1 0.015 1 0.017
B3PW91 1 0.056 1 0.029 1 0.003 1 0.017 1 0.014 1 0.014 1 0.030 1 0.024 1 0.024 1 0.023 1 0.024 1 0.032 1 0.034 1 0.028 1 0.032
mPW1PW91 1 0.058 1 0.030 1 0.003 1 0.017 1 0.014 1 0.014 1 0.028 1 0.025 1 0.025 1 0.023 1 0.024 1 0.030 1 0.033 1 0.027 1 0.031
M06-2X 1 0.040 1 0.058 1 0.023 1 0.042 1 0.010 1 0.010 1 0.002 1 0.001 1 0.001 1 0.004 1 0.003 1 0.001 1 0.002 1 0.001 1 0.001
PBEPBE 1 0.053 1 0.016 1 0.007 1 0.025 1 0.010 1 0.010 1 0.042 1 0.030 1 0.030 1 0.023 1 0.034 1 0.045 1 0.046 1 0.042 1 0.044
PBEPBEultrafine   1 0.015     1 0.009 1 0.009 1 0.040 1 0.030     1 0.033 1 0.044 1 0.046 1 0.041 1 0.043
PBE1PBE 1 0.060 1 0.004 1 0.004 1 0.017 1 0.015 1 0.015 1 0.030 1 0.026 1 0.026 1 0.024 1 0.025 1 0.032 1 0.034 1 0.029 1 0.032
HSEh1PBE 1 0.058 1 0.029 1 0.003 1 0.016 1 0.015 1 0.015 1 0.030 1 0.026 1 0.026 1 0.024 1 0.025 1 0.032 1 0.035 1 0.029 1 0.033
TPSSh 1 0.055 1 0.032 1 0.001 1 0.020 1 0.012 1 0.012 1 0.027 1 0.020 1 0.020 1 0.021 1 0.021 1 0.029 1 0.032 1 0.026 1 0.030
wB97X-D 1 0.040 1 0.043 1 0.011 1 0.030 1 0.001 1 0.001 1 0.107 1 0.009 1 0.009 1 0.023 1 0.005 1 0.037 1 0.103 1 0.039 1 0.034
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.036 1 0.121 1 0.059 1 0.085 1 0.025 1 0.025 1 0.009 1 0.014 1 0.014 1 0.024 1 0.016 1 0.008 1 0.007 1 0.025 1 0.014
MP2=FULL 1 0.038 1 0.123 1 0.052 1 0.087 1 0.007 1 0.007 1 0.020 1 0.042 1 0.042 1 0.015 1 0.008 1 0.019 1 0.041 1 0.019 1 0.038
ROMP2 1 0.036 1 0.059 1 0.059 1 0.085 1 0.025 1 0.025 1 0.009 1 0.013 1 0.013 1 0.023 1 0.018 1 0.009 1 0.009 1 0.026  
MP3         1 0.026   1 0.010       1 0.018 1 0.009 1 0.011    
MP3=FULL   1 0.129 1 0.057 1 0.093 1 0.019 1 0.019 1 0.003 1 0.022 1 0.022 1 0.001 1 0.011 1 0.006 1 0.015 1 0.003 1 0.012
MP4   1 0.116     1 0.019       1 0.019   1 0.009 1 0.001 1 0.000 1 0.016 1 0.008
MP4=FULL   1 0.123     1 0.010       1 0.039     1 0.019 1 0.037 1 0.017 1 0.034
B2PLYP 1 0.043 1 0.063 1 0.066 1 0.043 1 0.003 1 0.003 1 0.012 1 0.012 1 0.012 1 0.002 1 0.005 1 0.014 1 0.015 1 0.005 1 0.012
B2PLYP=FULL 1 0.044 1 0.065 1 0.059 1 0.044 1 0.002 1 0.002 1 0.020 1 0.021 1 0.021 1 0.014 1 0.013 1 0.022 1 0.029 1 0.019 1 0.026
B2PLYP=FULLultrafine 1 0.044 1 0.064 1 0.058 1 0.044 1 0.001 1 0.001 1 0.020 1 0.020 1 0.020 1 0.014 1 0.013 1 0.022 1 0.028 1 0.019 1 0.026
Configuration interaction CID     1 0.066 1 0.099 1 0.033     1 0.003              
CISD   1 0.132 1 0.065 1 0.095 1 0.031     1 0.005              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1 0.163 1 0.100 1 0.126 1 0.052 1 0.052 1 0.031 1 0.009 1 0.009 1 0.045 1 0.056        
QCISD(T)         1 0.052     1 0.007     1 0.057 1 0.028 1 0.021 1 0.046 1 0.029
QCISD(T)=FULL         1 0.019   1 0.008         1 0.010 1 0.029 1 0.010 1 0.027
Coupled Cluster CCD   1 0.164 1 0.101 1 0.130 1 0.056 1 0.056 1 0.040 1 0.012 1 0.012 1 0.050 1 0.061 1 0.038 1 0.033 1 0.055 1 0.039
CCSD         1 0.052         1 0.046 1 0.055        
CCSD=FULL         1 0.022         1 0.001 1 0.013 1 0.005 1 0.017 1 0.005 1 0.016
CCSD(T)         1 0.051 1 0.051   1 0.005     1 0.055 1 0.028 1 0.022 1 0.046 1 0.029
CCSD(T)=FULL         1 0.019           1 0.010 1 0.010 1 0.026 1 0.010 1 0.024
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 aug-cc-pVDZ 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 1 0.100   1 0.103   1 0.096 1 0.086
density functional B3LYP 1 0.020   1 0.019   1 0.011 1 0.007
wB97X-D 1 0.084   1 0.084   1 0.021 1 0.066
Moller Plesset perturbation MP2 1 0.057   1 0.061   1 0.068 1 0.024
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.