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Comparison of experiment and theory for rSeSe

Species with coordinate rSeSe
Species Name
Se2 Selenium 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 2 0.048
PM6 2 0.038
composite G2 3 0.028
G3B3 2 0.049
G3MP2 1 0.015
G4 2 0.038
CBS-Q 3 0.026

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 3 0.012 3 0.101 3 0.028 3 0.054 3 0.028 3 0.028 3 0.025 3 0.017 3 0.017 3 0.064 2 0.029 2 0.017 2 0.028 3 0.023 3 0.028 3 0.030 3 0.019 1 0.028 3 0.030
ROHF 1 0.013 1 0.098 1 0.028 1 0.050 1 0.029 1 0.029 1 0.027 1 0.019 1 0.019 1 0.066       1 0.024 1 0.030   1 0.022    
density functional LSDA 2 0.032 2 0.128 2 0.003 2 0.094 2 0.006 3 0.005 3 0.007 2 0.013 3 0.012 3 0.040       2 0.011 3 0.001   3 0.013 1 0.001  
BLYP 3 0.066 3 0.184 3 0.048 3 0.155 5 0.063 3 0.059 3 0.060 3 0.069 3 0.069 3 0.007       3 0.068 3 0.057        
B1B95 3 0.027   3 0.005 3 0.089 1 0.000 3 0.002 3 0.000 3 0.009 3 0.009 3 0.043       3 0.006 3 0.005 1 0.003 3 0.005 1 0.001 1 0.003
B3LYP 3 0.041 3 0.152 3 0.018 3 0.117 3 0.026 3 0.026 3 0.027 3 0.035 3 0.035 3 0.021   2 0.035 2 0.031 3 0.033 3 0.023 2 0.021 3 0.034 3 0.022 3 0.021
B3LYPultrafine         1 0.028                         2 0.032  
B3PW91 3 0.034 3 0.139 3 0.005 3 0.099 3 0.008 3 0.008 3 0.009 3 0.017 3 0.017 3 0.036       3 0.015 3 0.006        
mPW1PW91 3 0.028 3 0.132 3 0.003 3 0.091 3 0.002 3 0.002 3 0.002 3 0.010 3 0.010 3 0.042       3 0.007 3 0.002        
M06-2X     2 0.002   2 0.007                            
PBEPBE 3 0.051 3 0.165 3 0.026 3 0.129 3 0.031 3 0.031 3 0.032 2 0.040 2 0.040 3 0.016     2 0.038 3 0.039 3 0.030   3 0.040 2 0.031  
PBE1PBE         2 0.002                            
HSEh1PBE   1 0.139     1 0.002   1 0.006               1 0.004        
TPSSh         2 0.021   2 0.023     2 0.035         2 0.017        
wB97X-D     2 0.002   2 0.001   2 0.003   2 0.012     2 0.012   2 0.003 2 0.001     2 0.001  
B97D3   2 0.130     2 0.046   2 0.048   2 0.057   2 0.040       2 0.040     2 0.035  
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 1 0.086 3 0.228 3 0.031 3 0.189 5 0.047 3 0.042 3 0.043 5 0.056 3 0.051 3 0.023   2 0.044 2 0.021 3 0.039 2 0.007 1 0.006 3 0.044   1 0.008
MP2=FULL 1 0.086 3 0.229 3 0.030 3 0.189 3 0.035 3 0.035 3 0.036 3 0.045 3 0.045 3 0.040       3 0.037 2 0.002 1 0.007 2 0.047    
ROMP2     1 0.028 1 0.187 1 0.040 1 0.040 1 0.043 1 0.053 1 0.053 1 0.020       1 0.036 1 0.016   1 0.048    
MP3         1 0.043   2 0.049                        
MP3=FULL         2 0.042   2 0.044                        
MP4   3 0.211     3 0.049       3 0.060 2 0.019         1 0.019        
B2PLYP         2 0.033   1 0.030               2 0.031        
B2PLYP=FULL   1 0.142     1 0.034   1 0.037                        
Configuration interaction CID   1 0.193 1 0.012 1 0.147 3 0.014     1 0.025                      
CISD   1 0.197 1 0.013 1 0.152 3 0.015     1 0.028                      
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 0.054 3 0.202 3 0.023 3 0.160 3 0.031 3 0.031 1 0.043 3 0.040 3 0.040 3 0.028       3 0.029 3 0.009        
QCISD(T)         1 0.061                 1 0.061 1 0.036   1 0.065 1 0.035  
Coupled Cluster CCD 2 0.053 3 0.195 3 0.020 3 0.152 3 0.028 3 0.028 1 0.039 3 0.035 3 0.035 3 0.032       3 0.025 1 0.010   1 0.039    
CCSD         3 0.030                            
CCSD(T)         3 0.045   2 0.037             3 0.044 3 0.023   3 0.050 1 0.034  
CCSD(T)=FULL         1 0.054                            
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 0.068   2 0.068   3 0.103 3 0.068
ROHF         1 0.062   1 0.062   1 0.098 1 0.062
density functional B1B95         2 0.115          
B3LYP         3 0.131   3 0.131   3 0.167 3 0.129
Moller Plesset perturbation MP2         3 0.198   3 0.198   3 0.237 3 0.192
ROMP2         1 0.205   1 0.205   1 0.235 1 0.196
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.