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Comparison of experiment and theory for rAlH

Species with coordinate rAlH
Species Name
AlH aluminum monohydride
AlH2 aluminum dihydride
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 0.142
PM3 5 0.192
PM6 3 0.026
composite G2 5 0.005
G3 5 0.005
G3B3 3 0.021
G3MP2 2 0.006
G4 3 0.011
CBS-Q 5 0.005

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z
hartree fock HF   5 0.024 5 0.007 5 0.029 8 0.005 5 0.004 5 0.003 5 0.001 5 0.001 5 0.001 5 0.001 3 0.005 5 0.009 5 0.003 5 0.001 5 0.008 5 0.003 5 0.001 1 0.003 5 0.001
ROHF   4 0.021 4 0.006   4 0.004 4 0.002 4 0.002 4 0.002         4 0.006 4 0.001            
density functional LSDA 3 0.052 5 0.052 5 0.032 3 0.060 3 0.034 5 0.030 5 0.030 3 0.028 5 0.026 5 0.023     5 0.038 5 0.025   5 0.035     1 0.039 1 0.027
SVWN   3 0.055     3 0.034   3 0.032         3 0.030                
BLYP   5 0.050 5 0.030 5 0.055 8 0.032 5 0.029 5 0.030 5 0.026 5 0.026 5 0.023     5 0.036 5 0.024   5 0.034     1 0.037 1 0.026
B1B95 5 0.062 5 0.038 5 0.020 5 0.041 5 0.018 5 0.017 5 0.017 5 0.014 5 0.014 5 0.011     5 0.023 5 0.013   5 0.020     1 0.021 1 0.013
B3LYP 5 0.058 5 0.038 5 0.019 5 0.043 5 0.019 5 0.017 5 0.017 5 0.014 2 0.012 5 0.011 5 0.010 3 0.017 5 0.023 5 0.013 3 0.010 5 0.021 5 0.013 5 0.009 1 0.023 5 0.009
B3LYPultrafine         5 0.019   2 0.015             2 0.012     3 0.013      
B3PW91   5 0.041 5 0.022 5 0.044 5 0.021 5 0.019 5 0.019 5 0.016 2 0.014 5 0.013     5 0.025 5 0.016   5 0.023     1 0.024 1 0.016
mPW1PW91 5 0.062 5 0.038 2 0.020 5 0.042 5 0.019 5 0.016 5 0.016 5 0.013 5 0.013 5 0.011     5 0.022 5 0.014   5 0.020     1 0.021 1 0.014
M06-2X     3 0.012   3 0.013                           1 0.011 1 0.001
PBEPBE   5 0.054     5 0.035 5 0.033 5 0.033 5 0.030 5 0.030 5 0.027 5 0.026   5 0.040 5 0.029     3 0.030   1 0.041 1 0.032
PBEPBEultrafine         7 0.035                              
PBE1PBE         3 0.022                              
HSEh1PBE   3 0.044     3 0.022   3 0.020             3 0.017         1 0.024 1 0.016
TPSSh         3 0.017   3 0.014     3 0.010       3 0.012            
wB97X-D     3 0.020   3 0.018   3 0.015   3 0.012     3 0.015 3 0.015 3 0.012     3 0.011      
B97D3   3 0.051     3 0.032       3 0.027               3 0.025      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z
Moller Plesset perturbation MP2   5 0.037 5 0.011 5 0.042 8 0.011 5 0.001 9 0.002 8 0.003 5 0.003 5 0.005   3 0.001 5 0.008 5 0.002 1 0.001 5 0.011 5 0.002 1 0.000 1 0.002 3 0.002
MP2=FULL 2 0.100 5 0.037     5 0.011 5 0.002 5 0.002 5 0.004 2 0.003       5 0.008   1 0.032 3 0.009     1 0.001 3 0.006
MP3         5 0.016   3 0.001                       1 0.002 1 0.001
MP3=FULL         3 0.016   3 0.002                          
MP4   5 0.049     5 0.020     5 0.012           3 0.008         1 0.003 1 0.004
B2PLYP         3 0.014   2 0.007             3 0.007            
B2PLYP=FULL   2 0.031     2 0.013   2 0.007                          
B2PLYP=FULLultrafine         2 0.013                              
Configuration interaction CID         5 0.019     5 0.012           5 0.006            
CISD   5 0.051     5 0.021                 5 0.007            
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z
Quadratic configuration interaction QCISD   5 0.053 5 0.060   5 0.023 5 0.004 5 0.004 5 0.015 3 0.002       5 0.013 5 0.009         1 0.004 1 0.003
QCISD(T)         5 0.024 5 0.005 5 0.005 5 0.017         5 0.015 5 0.010            
Coupled Cluster CCD   5 0.050     5 0.021 5 0.002 5 0.002 5 0.013         5 0.011 5 0.007         1 0.002 1 0.002
CCSD         5 0.023 5 0.004 5 0.004 5 0.015         5 0.013 5 0.008            
CCSD(T)   1 0.067     5 0.023 5 0.005 5 0.005 5 0.017 1 0.000       5 0.015 5 0.010         1 0.005 3 0.006
CCSD(T)=FULL                                     1 0.004 1 0.002
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z

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 5 0.035 5 0.014 5 0.025 5 0.016 5 0.022 5 0.005
density functional B1B95 5 0.050 3 0.030        
B3LYP 5 0.047 5 0.027 5 0.044 5 0.030 5 0.037 5 0.020
Moller Plesset perturbation MP2 5 0.051 5 0.023 5 0.040 5 0.022 5 0.038 5 0.015
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.