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Comparison of experiment and theory for rClAs

Species with coordinate rClAs
Species Name
AsCl3 Arsenous trichloride
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 PM3 3 0.003
PM6 3 0.044
composite G2 3 0.006
G3 3 0.006
G3B3 3 0.053
G4 3 0.038
CBS-Q 3 0.009

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 3 0.024 3 0.118 3 0.002 3 0.100 3 0.006 3 0.006 3 0.002 3 0.007 3 0.007 3 0.021 3 0.006 3 0.008 3 0.004 3 0.012 3 0.003
density functional LSDA 3 0.043 3 0.003 3 0.003 3 0.107 3 0.015 3 0.015 3 0.010 3 0.014 3 0.014 3 0.019 3 0.014 3 0.016 3 0.000 3 0.018 3 0.001
SVWN   3 0.110     3 0.015 3 0.015 3 0.010 3 0.014 3 0.014 3 0.019   3 0.016 3 0.000 3 0.018 3 0.001
BLYP 3 0.085 3 0.170 3 0.061 3 0.170 3 0.082 3 0.076 3 0.073 3 0.080 3 0.080 3 0.042 3 0.079 3 0.079 3 0.066 3 0.082 3 0.067
B1B95 3 0.043 3 0.006 3 0.006 3 0.109 3 0.014 3 0.014 3 0.010 3 0.016 3 0.016 3 0.016 3 0.015 3 0.016 3 0.003 3 0.019 3 0.004
B3LYP 3 0.062 3 0.142 3 0.033 3 0.138 3 0.045 3 0.045 3 0.041 3 0.047 3 0.047 3 0.012 3 0.046 3 0.047 3 0.033 3 0.050 3 0.035
B3LYPultrafine   3 0.143     3 0.045 3 0.045 3 0.041 3 0.047     3 0.046 3 0.047 3 0.033 3 0.050 3 0.035
B3PW91 3 0.054 3 0.129 3 0.018 3 0.121 3 0.027 3 0.027 3 0.023 3 0.027 3 0.027 3 0.004 3 0.027 3 0.029 3 0.015 3 0.032 3 0.016
mPW1PW91 3 0.048 3 0.123 3 0.012 3 0.114 3 0.019 3 0.019 3 0.015 3 0.020 3 0.020 3 0.011 3 0.020 3 0.021 3 0.008 3 0.024 3 0.009
M06-2X 3 0.035 3 0.120 3 0.010 3 0.106 3 0.014 3 0.014 3 0.010 3 0.017 3 0.017 3 0.014 3 0.018 3 0.016 3 0.006 3 0.021 3 0.008
PBEPBE 3 0.068 3 0.148 3 0.037 3 0.144 3 0.047 3 0.047 3 0.043 3 0.050 3 0.050 3 0.014 3 0.049 3 0.049 3 0.036 3 0.052 3 0.037
PBEPBEultrafine   3 0.149     3 0.047 3 0.047 3 0.043 3 0.050     3 0.049 3 0.049 3 0.036 3 0.052 3 0.037
PBE1PBE 3 0.046 3 0.011 3 0.011 3 0.113 3 0.018 3 0.018 3 0.013 3 0.019 3 0.019 3 0.013 3 0.018 3 0.019 3 0.006 3 0.022 3 0.008
HSEh1PBE 3 0.047 3 0.125 3 0.013 3 0.117 3 0.021 3 0.021 3 0.017 3 0.022 3 0.022 3 0.010 3 0.022 3 0.023 3 0.010 3 0.026 3 0.011
TPSSh 3 0.059 3 0.136 3 0.024 3 0.127 3 0.031 3 0.031 3 0.027 3 0.032 3 0.032 3 0.001 3 0.032 3 0.034 3 0.019 3 0.036 3 0.020
wB97X-D 3 0.044 3 0.114 3 0.009 3 0.105 3 0.017 3 0.017 3 0.013 3 0.019 3 0.019 3 0.012 3 0.018 3 0.019 3 0.007 3 0.023 3 0.008
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 3 0.048 3 0.161 3 0.006 3 0.150 3 0.015 3 0.015 3 0.011 3 0.015 3 0.015 3 0.015 3 0.010 3 0.017 3 0.006 3 0.030 3 0.004
MP2=FULL 3 0.048 3 0.161 3 0.005 3 0.151 3 0.011 3 0.011 3 0.007 3 0.012 3 0.012 3 0.030 3 0.009 3 0.015 3 0.013 3 0.027 3 0.013
MP3         3 0.019   3 0.015       3 0.015 3 0.022 3 0.001    
MP3=FULL   3 0.163 3 0.009 3 0.153 3 0.016 3 0.016 3 0.012 3 0.017 3 0.017 3 0.023 3 0.015 3 0.021 3 0.006 3 0.032 3 0.006
MP4   3 0.178     3 0.028       3 0.028   3 0.024 3 0.030 3 0.006 3 0.043 3 0.008
MP4=FULL   3 0.178     3 0.024       3 0.026     3 0.028 3 0.001 3 0.041 3 0.001
B2PLYP 3 0.054 3 0.147 3 0.020 3 0.140 3 0.031 3 0.031 3 0.027 3 0.033 3 0.033 3 0.000 3 0.030 3 0.033 3 0.017 3 0.040 3 0.019
B2PLYP=FULL 3 0.054 3 0.148 3 0.020 3 0.140 3 0.030 3 0.030 3 0.026 3 0.032 3 0.032 3 0.005 3 0.030 3 0.033 3 0.015 3 0.039 3 0.016
B2PLYP=FULLultrafine 3 0.053 3 0.148 3 0.020 3 0.140 3 0.030 3 0.030 3 0.026 3 0.032 3 0.032 3 0.005 3 0.030 3 0.032 3 0.014 3 0.039 3 0.016
Configuration interaction CID   3 0.150 3 0.002 3 0.139 3 0.010     3 0.008              
CISD   3 0.153 3 0.003 3 0.141 3 0.010     3 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   3 0.173 3 0.014 3 0.163 3 0.023 3 0.023 3 0.019 3 0.022 3 0.022 3 0.010 3 0.019 3 0.026 3 0.000 3 0.036 3 0.002
QCISD(T)         3 0.029     3 0.029     3 0.025 3 0.031 3 0.006 3 0.043 3 0.009
QCISD(T)=FULL         3 0.025   3 0.021         3 0.029   3 0.041 3 0.000
Coupled Cluster CCD   3 0.165 3 0.010 3 0.155 3 0.019 3 0.019 3 0.015 3 0.018 3 0.018 3 0.012 3 0.015 3 0.022 3 0.002 3 0.032 3 0.001
CCSD         3 0.022         3 0.011 3 0.018 3 0.024 3 0.000 3 0.035 3 0.001
CCSD=FULL         3 0.018         3 0.024 3 0.017 3 0.023 3 0.006 3 0.033 3 0.007
CCSD(T)         3 0.028 3 0.028   3 0.028     3 0.024 3 0.030   3 0.042 3 0.008
CCSD(T)=FULL         3 0.024           3 0.024 3 0.029 3 0.001 3 0.040 3 0.001
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 3 0.107   3 0.111   3 0.108 3 0.106
density functional B3LYP 3 0.154   3 0.155   3 0.153 3 0.144
wB97X-D 3 0.121   3 0.123   3 0.120 3 0.113
Moller Plesset perturbation MP2 3 0.161   3 0.164   3 0.152 3 0.151
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.