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Comparison of experiment and theory for rHC

Species with coordinate rHC
Species Name
CH2BrCl Methane, bromochloro-
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 AM1 2 0.003
PM3 2 0.015
PM6 2 0.009
composite G2 2 0.042
G3 2 0.042
G3B3 2 0.028
G4 2 0.029
CBS-Q 2 0.038

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2 0.023 2 0.045 2 0.043 2 0.046 2 0.042 2 0.041 2 0.041 2 0.043 2 0.042 2 0.040 2 0.043 2 0.043 2 0.043 2 0.034 2 0.043 2 0.044 2 0.035 2 0.043 2 0.044
density functional LSDA   2 0.017     2 0.018 2 0.018 2 0.018 2 0.020 2 0.020 2 0.018 2 0.022   2 0.022 2 0.010 2 0.022   2 0.013 2 0.022  
BLYP 2 0.000 2 0.025 2 0.022 2 0.024 2 0.022 2 0.022 2 0.022 2 0.025 2 0.026 2 0.023 2 0.028 2 0.027 2 0.027 2 0.014 2 0.028   2 0.018 2 0.028  
B1B95 2 0.012 2 0.030 2 0.030 2 0.033 2 0.030 2 0.030 2 0.031 2 0.033 2 0.033 2 0.031 2 0.035 2 0.034 2 0.035 2 0.024 2 0.035   2 0.026 2 0.035  
B3LYP 2 0.008 2 0.032 2 0.029 2 0.031 2 0.029 2 0.029 2 0.029 2 0.032 2 0.032 2 0.029 2 0.034 2 0.033 2 0.033 2 0.021 2 0.034 2 0.034 2 0.024 2 0.034 2 0.034
B3LYPultrafine   2 0.032     2 0.029 2 0.029 2 0.029 2 0.032   2 0.029 2 0.034 2 0.033 2 0.033 2 0.021 2 0.034   2 0.024 2 0.034  
B3PW91 2 0.009 2 0.030 2 0.027 2 0.030 2 0.028 2 0.028 2 0.028 2 0.030 2 0.030 2 0.028 2 0.032 2 0.031 2 0.031 2 0.020 2 0.032   2 0.023 2 0.032  
mPW1PW91 2 0.011 2 0.031 2 0.029 2 0.032 2 0.029 2 0.030 2 0.029 2 0.032 2 0.031 2 0.029 2 0.033 2 0.032 2 0.033 2 0.022 2 0.033   2 0.025 2 0.033  
M06-2X 2 0.013 2 0.032 2 0.754 2 0.033 2 0.029 2 0.030 2 0.029 2 0.032 2 0.032 2 0.030 2 0.033 2 0.033 2 0.033 2 0.023 2 0.034   2 0.026 2 0.034  
PBEPBE 2 0.002 2 0.022 2 0.019 2 0.022 2 0.019 2 0.020 2 0.020 2 0.022 2 0.022 2 0.020 2 0.024 2 0.023 2 0.024 2 0.012 2 0.024   2 0.015 2 0.024  
PBEPBEultrafine   2 0.022     2 0.019 2 0.020 2 0.020 2 0.022   2 0.020 2 0.024 2 0.023 2 0.024 2 0.012 2 0.024   2 0.015 2 0.024  
PBE1PBE 2 0.011 2 0.027 2 0.027 2 0.030 2 0.028 2 0.028 2 0.028 2 0.030 2 0.030 2 0.028 2 0.031 2 0.031 2 0.031 2 0.021 2 0.031   2 0.023 2 0.031  
HSEh1PBE 2 0.011 2 0.030 2 0.028 2 0.031 2 0.028 2 0.028 2 0.028 2 0.030 2 0.030 2 0.028 2 0.032 2 0.031 2 0.031 2 0.021 2 0.032   2 0.023 2 0.032  
TPSSh 2 0.007 2 0.030 2 0.028 2 0.031 2 0.029 2 0.029 2 0.029 2 0.031 2 0.031 2 0.029 2 0.032 2 0.032 2 0.032 2 0.021 2 0.032 2 0.033 2 0.024 2 0.032 2 0.033
wB97X-D 2 0.010 2 0.031 2 0.029 2 0.031 2 0.029 2 0.029 2 0.029 2 0.031 2 0.031 2 0.029 2 0.033 2 0.032 2 0.033 2 0.021 2 0.033 2 0.033 2 0.024 2 0.033 2 0.033
B97D3 2 0.002 2 0.026 2 0.024 2 0.027 2 0.024 2 0.025 2 0.025 2 0.027 2 0.027 2 0.025 2 0.029 2 0.028 2 0.028 2 0.017 2 0.029 2 0.029 2 0.020 2 0.763 2 0.029
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2 0.004 2 0.032 2 0.029 2 0.028 2 0.029 2 0.032 2 0.032 2 0.030 2 0.029 2 0.029 2 0.032 2 0.033 2 0.034 2 0.018 2 0.033 2 0.034 2 0.021 2 0.033 2 0.034
MP2=FULL 2 0.005 2 0.032 2 0.029 2 0.029 2 0.029 2 0.033 2 0.033 2 0.030 2 0.030 2 0.031 2 0.034 2 0.034 2 0.036 2 0.019 2 0.038 2 0.037 2 0.021 2 0.037 2 0.037
MP3         2 0.030   2 0.034       2 0.035 2 0.035 2 0.036 2 0.020 2 0.036        
MP3=FULL   2 0.032 2 0.029 2 0.029 2 0.030 2 0.036 2 0.035 2 0.031 2 0.031 2 0.034 2 0.036 2 0.036 2 0.039 2 0.021 2 0.040   2 0.023 2 0.040  
MP4   2 0.028     2 0.025       2 0.026   2 0.030 2 0.031 2 0.032 2 0.015 2 0.031   2 0.018 2 0.030  
MP4=FULL   2 0.028     2 0.026       2 0.027   2 0.031   2 0.034 2 0.016 2 0.036   2 0.019    
B2PLYP 2 0.009 2 0.034 2 0.031 2 0.032 2 0.030 2 0.031 2 0.031 2 0.032 2 0.032 2 0.030 2 0.034 2 0.034 2 0.035 2 0.021 2 0.035   2 0.024 2 0.035  
B2PLYP=FULL 2 0.009 2 0.034 2 0.031 2 0.032 2 0.030 2 0.032 2 0.031 2 0.032 2 0.032 2 0.031 2 0.035 2 0.034 2 0.035 2 0.022 2 0.036   2 0.025 2 0.036  
B2PLYP=FULLultrafine 2 0.009 2 0.034 2 0.031 2 0.032 2 0.030 2 0.032 2 0.031 2 0.032 2 0.032 2 0.031 2 0.035 2 0.034 2 0.035 2 0.022 2 0.036   2 0.025 2 0.036  
Configuration interaction CID   2 0.033 2 0.032 2 0.030 2 0.033     2 0.034     2 0.039   2 0.041 2 0.024 2 0.041        
CISD   2 0.032 2 0.032 2 0.030 2 0.033     2 0.034     2 0.039   2 0.041 2 0.024 2 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2 0.029 2 0.026 2 0.026 2 0.027 2 0.032 2 0.032 2 0.028 2 0.028 2 0.030 2 0.032 2 0.033 2 0.034 2 0.017 2 0.034   2 0.020 2 0.033  
QCISD(T)         2 0.026     2 0.026     2 0.030 2 0.031 2 0.032 2 0.016 2 0.032   2 0.018 2 0.031  
QCISD(T)=FULL         2 0.026   2 0.032           2 0.034 2 0.017 2 0.037 2 0.035 2 0.019 2 0.036  
Coupled Cluster CCD   2 0.029 2 0.026 2 0.026 2 0.027 2 0.033 2 0.032 2 0.028 2 0.029 2 0.030 2 0.033 2 0.033 2 0.034 2 0.018 2 0.034   2 0.020 2 0.034  
CCSD         2 0.027         2 0.030 2 0.033 2 0.033 2 0.034 2 0.018 2 0.034 2 0.035 2 0.020 2 0.034 2 0.035
CCSD=FULL         2 0.028         2 0.032 2 0.034 2 0.034 2 0.037 2 0.019 2 0.039 2 0.037 2 0.021 2 0.038  
CCSD(T)         2 0.026 2 0.031 2 0.031 2 0.026 2 0.027 2 0.028 2 0.031 2 0.031 2 0.032 2 0.016 2 0.032 2 0.033 2 0.018 2 0.031 2 0.032
CCSD(T)=FULL         2 0.026           2 0.032 2 0.032 2 0.035 2 0.017 2 0.037 2 0.035 2 0.019 2 0.036  
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 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         2 0.038   2 0.042   2 0.045 2 0.045
density functional B3LYP         2 0.021   2 0.028   2 0.029 2 0.028
wB97X-D         2 0.024   2 0.029   2 0.031 2 0.030
Moller Plesset perturbation MP2         2 0.014   2 0.022   2 0.021 2 0.021
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.