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Comparison of experiment and theory for rHAs

Species with coordinate rHAs
Species Name
AsH3 Arsine
AsH Arsenic 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 PM3 4 0.010
PM6 5 0.013
composite G2 8 0.009
G3 5 0.009
G3B3 5 0.019
G3MP2 3 0.000
G4 5 0.009
CBS-Q 8 0.010

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 5 0.061 8 0.009 8 0.010 8 0.007 8 0.011 8 0.016 8 0.018 8 0.006 5 0.012 5 0.015 5 0.012 8 0.007 8 0.009 8 0.010 8 0.008 8 0.009 5 0.012
ROHF   1 0.003 1 0.004 1 0.011 1 0.005 1 0.028 1 0.008 1 0.011 1 0.019     1 0.013 1 0.017 1 0.019 1 0.014 1 0.017 1 0.019
density functional LSDA 5 0.056 5 0.028 5 0.028 5 0.023 5 0.029 5 0.008 5 0.007 5 0.018 5 0.013 5 0.010 4 0.014 5 0.021 5 0.012   5 0.020 5 0.012  
SVWN   5 0.037     5 0.029 4 0.009 5 0.007 4 0.019 4 0.014 4 0.011 4 0.014 4 0.022 4 0.013   4 0.021 4 0.013  
BLYP 5 0.046 8 0.048 8 0.041 8 0.035 10 0.041 8 0.018 8 0.016 8 0.031 5 0.024 5 0.020 4 0.026 8 0.036 8 0.025   3 0.037 3 0.027  
B1B95 5 0.051 8 0.023 8 0.020 8 0.012 8 0.021 8 0.015 8 0.009 8 0.012 5 0.007 5 0.008 4 0.007 8 0.013 8 0.008   8 0.012 5 0.314  
B3LYP 5 0.051 8 0.032 8 0.027 8 0.019 8 0.029 8 0.008 8 0.007 8 0.018 5 0.011 5 0.009 5 0.011 8 0.021 8 0.012 8 0.011 8 0.019 8 0.012 5 0.010
B3LYPultrafine   3 0.035     8 0.029 3 0.007 3 0.005 3 0.019     3 0.014 4 0.020 4 0.012   4 0.019 5 0.010  
B3PW91 5 0.049 8 0.032 8 0.025 8 0.016 8 0.025 8 0.007 8 0.007 8 0.015 5 0.009 5 0.008 4 0.011 8 0.017 8 0.010   3 0.018 3 0.012  
mPW1PW91 5 0.050 8 0.029 8 0.022 8 0.013 8 0.022 8 0.008 8 0.008 8 0.013 5 0.008 5 0.008 4 0.009 8 0.014 8 0.008   5 0.012 5 0.008  
M06-2X 4 0.055 4 0.023 6 0.018 4 0.010 5 0.019 4 0.010 4 0.011 4 0.012 4 0.010 4 0.009 4 0.010 4 0.013 4 0.010   4 0.013 4 0.010  
PBEPBE 5 0.044 8 0.048 8 0.038 8 0.031 8 0.038 8 0.014 8 0.012 8 0.028 5 0.021 5 0.016 4 0.023 8 0.030 8 0.022   8 0.029 5 0.020  
PBEPBEultrafine   3 0.051     7 0.040 3 0.016 3 0.013 3 0.030     3 0.025 4 0.030 4 0.022   4 0.029 4 0.022  
PBE1PBE 4 0.047 4 0.024 4 0.024 4 0.014 5 0.021 4 0.023 4 0.008 4 0.014 4 0.010 4 0.008 4 0.010 4 0.015 4 0.010   4 0.014 4 0.010  
HSEh1PBE 4 0.047 5 0.029 4 0.024 4 0.015 8 0.024 4 0.007 5 0.009 4 0.015 4 0.010 4 0.008 4 0.010 4 0.016 5 0.009   4 0.015 4 0.010  
TPSSh   3 0.031 3 0.025 3 0.015 5 0.314 3 0.003 5 0.314 3 0.017   5 0.314 3 0.011 3 0.018 5 0.314   3 0.018 3 0.011  
wB97X-D     5 0.314   5 0.314   5 0.314   5 0.314   5 0.314 5 0.314 5 0.314     5 0.314  
B97D3   5 0.316     5 0.315       5 0.314             5 0.314  
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 5 0.044 8 0.025 8 0.018 8 0.012 13 0.276 8 0.013 8 0.014 10 0.222 5 0.008 5 0.011 8 0.013 8 0.006 8 0.248 8 0.022 8 0.008 8 0.248 5 0.026
MP2=FULL 5 0.052 8 0.025 8 0.019 8 0.011 8 0.249 8 0.016 8 0.017 8 0.009 5 0.014 5 0.022 4 0.012 8 0.006 8 0.249 5 0.040 5 0.008 7 0.031 5 0.046
ROMP2 1 0.055 1 0.007 1 0.007 1 0.003 1 0.010 1 0.024 1 0.025 1 0.002 1 0.014 1 0.018   1 0.010 1 0.025   1 0.009    
MP3         8 0.030   5 0.314       3 0.004 3 0.008 3 0.006        
MP3=FULL         5 0.314   5 0.314       3 0.002 3 0.007 3 0.012        
MP4   8 0.037     8 0.034       5 0.007   4 0.008 4 0.010 5 0.011   4 0.012 4 0.010  
MP4=FULL   4 0.038     4 0.032       4 0.008     4 0.009 4 0.016   4 0.011 4 0.018  
B2PLYP 3 0.041 3 0.029 3 0.024 3 0.015 4 0.024 3 0.000 3 0.002 3 0.016 3 0.007 3 0.005 3 0.005 3 0.014 3 0.405   3 0.015 3 0.004  
B2PLYP=FULL 3 0.042 3 0.026 3 0.024 3 0.015 3 0.025 3 0.001 3 0.006 3 0.014 3 0.005 3 0.001 3 0.005 3 0.014 3 0.001   3 0.014 3 0.001  
Configuration interaction CID   8 0.035 8 0.025 8 0.021 8 0.030     8 0.020                  
CISD   8 0.037 8 0.026 8 0.022 8 0.031     8 0.021                  
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   8 0.042 8 0.031 8 0.027 8 0.036 8 0.008 8 0.008 8 0.026 5 0.007 5 0.008 4 0.007 8 0.011 8 0.008   5 0.012 5 0.011  
QCISD(T)   3 0.044     8 0.038 3 0.002 3 0.001 6 0.030     4 0.006 8 0.012 8 0.007   7 0.016 4 0.008  
QCISD(T)=FULL         3 0.039   3 0.005         3 0.013 3 0.008   3 0.015 3 0.010  
Coupled Cluster CCD   8 0.039 8 0.029 8 0.025 8 0.250 8 0.008 8 0.009 8 0.024 5 0.006 5 0.008 4 0.008 8 0.009 8 0.009   5 0.011 5 0.011  
CCSD         5 0.034         3 0.005 4 0.007 5 0.010 5 0.010 1 0.024 4 0.013 4 0.009 1 0.026
CCSD=FULL         4 0.034         3 0.006 4 0.007 4 0.010 4 0.014 1 0.038 4 0.012 4 0.016 1 0.044
CCSD(T)   3 0.044     8 0.038 6 0.001 3 0.001 6 0.030     4 0.006 8 0.012 8 0.007 2 0.020 8 0.015 5 0.009 2 0.022
CCSD(T)=FULL         8 0.037           4 0.006 4 0.011 5 0.014 2 0.034 5 0.012 5 0.016 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) 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 8 0.011   8 0.008   8 0.007 8 0.004
density functional B3LYP 8 0.035   8 0.036   8 0.030 8 0.027
Moller Plesset perturbation MP2 8 0.033   8 0.031   8 0.023 8 0.023
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.