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Comparison of experiment and theory for rAsAs

Species with coordinate rAsAs
Species Name
As4 Arsenic tetramer
As2 Arsenic diatomic
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 6 0.043
PM6 7 0.096
composite G2 7 0.044
G3 7 0.023
G3B3 7 0.027
G4 1 0.013
CBS-Q 7 0.042

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 7 0.081 7 0.139 7 0.027 7 0.098 7 0.038 7 0.038 7 0.034 7 0.018 7 0.018 7 0.073 7 0.019 7 0.019 7 0.022 6 0.019 7 0.016 7 0.022 6 0.019
density functional LSDA 7 0.081 7 0.027 7 0.027 7 0.088 7 0.030 7 0.030 7 0.025 7 0.010 7 0.010 7 0.074 6 0.011 7 0.004 7 0.018   7 0.003 7 0.017  
SVWN   6 0.124     6 0.031 6 0.031 6 0.026 6 0.010 6 0.010 6 0.077 1 0.007 6 0.004 6 0.018   6 0.004 6 0.018  
BLYP 7 0.047 7 0.175 7 0.034 7 0.153 14 0.033 7 0.036 7 0.041 7 0.060 7 0.060 7 0.019 6 0.062 7 0.064 7 0.052        
B1B95 7 0.073 7 0.027 7 0.027 7 0.091 7 0.036 7 0.036 7 0.032 7 0.012 7 0.012 7 0.075 6 0.012 7 0.012 7 0.018   7 0.010 7 0.018  
B3LYP 7 0.058 7 0.151 7 0.006 7 0.124 7 0.004 7 0.004 7 0.008 7 0.026 7 0.026 7 0.044 7 0.025 7 0.029 7 0.019 6 0.019 7 0.031 7 0.019 6 0.018
B3LYPultrafine         7 0.004             6 0.032 6 0.020   6 0.033 7 0.020  
B3PW91 7 0.063 7 0.140 7 0.010 7 0.107 7 0.017 7 0.017 7 0.013 7 0.006 7 0.006 7 0.060 6 0.006 7 0.008 7 0.003        
mPW1PW91 7 0.067 7 0.136 7 0.015 7 0.101 7 0.024 7 0.024 7 0.019 7 0.003 7 0.003 7 0.065 6 0.001 7 0.004 7 0.008   7 0.004 7 0.008  
M06-2X 6 0.070 6 0.152 13 0.026 6 0.105 6 0.033 6 0.033 6 0.029 6 0.006 6 0.006 6 0.070 6 0.000 6 0.007 6 0.006   6 0.003 6 0.006  
PBEPBE 7 0.059 7 0.157 7 0.012 7 0.128 7 0.004 7 0.004 7 0.009 7 0.028 7 0.028 7 0.044 6 0.029 7 0.030 7 0.021   7 0.032 7 0.022  
PBEPBEultrafine         6 0.003             6 0.031 6 0.022   6 0.033 6 0.022  
PBE1PBE 6 0.059 6 0.017 6 0.017 6 0.110 7 0.025 6 0.026 6 0.022 6 0.002 6 0.002 6 0.069 6 0.003 6 0.000 6 0.009   6 0.002 6 0.008  
HSEh1PBE 6 0.059 6 0.147 6 0.015 6 0.114 6 0.022 6 0.022 6 0.018 6 0.002 6 0.002 6 0.067 6 0.001 6 0.004 6 0.005   6 0.006 6 0.004  
TPSSh         7 0.019   7 0.015     7 0.063     7 0.004        
wB97X-D     7 0.018   7 0.030   7 0.025   7 0.011   7 0.011 7 0.025 7 0.015     7 0.015  
B97D3   7 0.064     7 0.007       7 0.029             7 0.020  
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 7 0.010 7 0.223 7 0.022 7 0.185 14 0.022 7 0.022 7 0.026 14 0.041 7 0.042 7 0.045 7 0.021 7 0.029 7 0.010 6 0.023 7 0.040 7 0.010 6 0.027
MP2=FULL 7 0.011 7 0.223 7 0.021 7 0.185 7 0.015 7 0.015 7 0.017 7 0.030 7 0.030 7 0.070 6 0.013 7 0.026 7 0.018 6 0.027 7 0.038 8 0.025 6 0.036
MP3         7 0.011   7 0.011                    
MP3=FULL         7 0.001   7 0.004                    
MP4   7 0.217     7 0.028       7 0.051   6 0.031 6 0.038 7 0.014        
MP4=FULL   6 0.227     6 0.009       6 0.039     6 0.034 6 0.006        
B2PLYP                         1 0.019        
Configuration interaction CID   7 0.176 7 0.013 7 0.138 7 0.012     7 0.007                  
CISD   7 0.177 7 0.012 7 0.139 7 0.012     7 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   7 0.209 7 0.012 7 0.172 7 0.011 7 0.011 7 0.016 7 0.033 7 0.033 7 0.048 6 0.017 7 0.025 7 0.006   7 0.032 7 0.007  
QCISD(T)         7 0.025           6 0.031 7 0.038 7 0.008   6 0.047 6 0.007  
Coupled Cluster CCD   7 0.205 7 0.009 7 0.167 7 0.008 7 0.008 7 0.013 7 0.029 7 0.029 7 0.050 6 0.013 7 0.021 7 0.009   7 0.028 7 0.010  
CCSD         7 0.011           6 0.016 7 0.024 7 0.006   6 0.032 6 0.007  
CCSD=FULL         6 0.002           6 0.015 6 0.021 6 0.018        
CCSD(T)         7 0.024           6 0.030 7 0.037 7 0.008   7 0.046 7 0.008  
CCSD(T)=FULL         7 0.013           6 0.029 7 0.034 7 0.006   7 0.044 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) 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 7 0.073   7 0.073   7 0.134 7 0.077
density functional B3LYP 7 0.123   7 0.123   7 0.177 7 0.120
Moller Plesset perturbation MP2 7 0.189   7 0.189   7 0.242 7 0.182
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.