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Comparison of experiment and theory for rBeCl

Species with coordinate rBeCl
Species Name
BeCl2 Beryllium chloride
BeCl beryllium monochloride
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 3 0.078
PM3 4 0.053
PM6 3 0.041
composite G2 4 0.041
G3 4 0.041
G3B3 3 0.044
G3MP2 1 0.020
G4 3 0.043
CBS-Q 4 0.045

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(T+d)Z
hartree fock HF 4 0.026 4 0.074 4 0.052 4 0.075 4 0.041 4 0.041 4 0.040 4 0.039 4 0.039 4 0.041 2 0.011 3 0.055 4 0.048 3 0.094 4 0.038 2 0.062 4 0.041 4 0.038 2 0.016
ROHF   2 0.065 2 0.041   2 0.020 2 0.020 2 0.018 2 0.019         1 0.138 1 0.142          
density functional LSDA 3 0.022 4 0.041 4 0.034 3 0.056 3 0.032 4 0.028 4 0.027 3 0.027 4 0.023 4 0.026   2 0.043 4 0.033 4 0.025   4 0.032 2 0.035    
SVWN   3 0.052     3 0.032 2 0.039 3 0.032 2 0.033 2 0.033 2 0.037   1 0.020 2 0.046 2 0.035   2 0.044 2 0.035    
BLYP 4 0.034 4 0.072 4 0.054 4 0.077 7 0.040 4 0.048 4 0.047 4 0.043 4 0.043 4 0.046   2 0.068 4 0.053 2 0.059   2 0.031      
B1B95 4 0.025 4 0.051 4 0.042 4 0.063 4 0.034 4 0.034 4 0.033 4 0.031 4 0.031 4 0.034   2 0.051 4 0.040 2 0.045   4 0.038 2 0.045    
B3LYP 4 0.027 4 0.063 4 0.046 4 0.068 4 0.039 4 0.039 4 0.038 4 0.035 3 0.040 4 0.038 2 0.005 3 0.051 4 0.045 3 0.041 3 0.038 2 0.058 4 0.036 4 0.034 2 0.008
B3LYPultrafine         4 0.039               2 0.059 2 0.050   2 0.058 3 0.042    
B3PW91 3 0.031 4 0.063 4 0.046 4 0.066 4 0.037 4 0.037 4 0.037 4 0.034 3 0.038 4 0.037   2 0.056 3 0.095 3 0.095   2 0.021      
mPW1PW91 3 0.029 4 0.061 3 0.047 4 0.064 4 0.035 4 0.035 4 0.035 4 0.032 4 0.032 4 0.035   2 0.053 2 0.056 2 0.047   4 0.041 2 0.047    
M06-2X 2 0.031 2 0.068 5 0.036 2 0.072 3 0.039 2 0.047 2 0.046 2 0.042 2 0.042 2 0.047   2 0.052 2 0.054 2 0.045   2 0.053 2 0.045    
PBEPBE 3 0.034 4 0.068 2 0.061 2 0.080 4 0.042 4 0.042 4 0.042 4 0.038 4 0.038 4 0.041 2 0.009 2 0.062 4 0.048 4 0.039   2 0.061 2 0.054    
PBEPBEultrafine         4 0.042               2 0.063 2 0.054   2 0.061 2 0.054    
PBE1PBE 2 0.034 2 0.053 2 0.053 2 0.072 3 0.040 2 0.048 2 0.047 2 0.044 2 0.044 2 0.047   2 0.053 2 0.055 2 0.046   2 0.054 2 0.047    
HSEh1PBE 2 0.035 3 0.065 2 0.053 2 0.072 3 0.040 2 0.048 3 0.039 2 0.044 2 0.044 2 0.047   2 0.053 2 0.055 3 0.038   2 0.054 2 0.047    
TPSSh         3 0.023   3 0.022     3 0.022       3 0.020          
wB97X-D     3 0.030   3 0.025   3 0.024   3 0.021     3 0.029 3 0.024 3 0.022     3 0.022    
B97D3   3 0.047     3 0.030       3 0.026               3 0.027    
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(T+d)Z
Moller Plesset perturbation MP2 3 0.031 4 0.078 4 0.048 4 0.082 7 0.024 4 0.029 4 0.029 7 0.025 4 0.030 4 0.037   3 0.053 4 0.046 3 0.045 3 0.041 4 0.053 4 0.041 3 0.041 1 0.013
MP2=FULL 3 0.031 4 0.077 2 0.058 2 0.091 4 0.026 4 0.026 4 0.026 4 0.028 3 0.032 2 0.040   2 0.058 2 0.058 2 0.044 3 0.032 3 0.055 2 0.048 2 0.039 1 0.000
MP3         4 0.028   3 0.016                        
MP3=FULL         3 0.013   3 0.013                        
MP4   2 0.090     4 0.030     2 0.007 2 0.044     2 0.063 2 0.063 3 0.047   2 0.070 2 0.058    
MP4=FULL   2 0.090     2 0.039       2 0.042       2 0.061 2 0.045   2 0.067 2 0.050    
B2PLYP         1 0.010   1 0.009   1 0.009         1 0.012          
B2PLYP=FULL   1 0.052     1 0.016   1 0.014                        
Configuration interaction CID   2 0.086 2 0.058 2 0.090 4 0.029     4 0.030                      
CISD   2 0.087 2 0.059 2 0.092 4 0.030     2 0.043                      
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(T+d)Z
Quadratic configuration interaction QCISD   4 0.081 2 0.061 2 0.095 4 0.030 2 0.043 4 0.030 4 0.031 3 0.036 2 0.052   2 0.062 3 0.053 4 0.040   2 0.069 2 0.056    
QCISD(T)         4 0.031     2 0.008       2 0.064 2 0.064 2 0.056   2 0.071 2 0.058    
Coupled Cluster CCD   2 0.088 2 0.059 2 0.093 4 0.029 2 0.041 2 0.041 4 0.030 2 0.042 2 0.051   2 0.061 3 0.052 2 0.054   2 0.068 2 0.055    
CCSD         4 0.030     2 0.006       2 0.062 2 0.062 2 0.055   2 0.068 2 0.056    
CCSD=FULL         2 0.038             2 0.060 2 0.060 2 0.044   2 0.065 2 0.048    
CCSD(T)         4 0.030 2 0.004   2 0.008     2 0.010 2 0.064 4 0.048 4 0.041   4 0.056 4 0.043    
CCSD(T)=FULL         3 0.032             2 0.062 3 0.051 3 0.037   3 0.057 3 0.041    
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(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 4 0.077 4 0.047 4 0.076 4 0.043 4 0.082 4 0.078
density functional B1B95 2 0.074 1 0.028        
B3LYP 4 0.084 4 0.054 4 0.080 4 0.049 4 0.078 4 0.068
Moller Plesset perturbation MP2 4 0.091 4 0.042 4 0.082 4 0.038 4 0.083 4 0.080
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.