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III.G.1.a.

Comparison of levels of theory for Se-Cl


Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.
average calculated bond lengths (Å)
Methods with predefined basis sets
semi-empirical PM6 2.2611
2
composite G2 2.1767
2
G3B3 2.2535
2
G4 2.2408
2

average calculated bond lengths (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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2.2463
2
2.3612
2
2.1752
2
2.3021
2
2.1765
2
2.1765
2
2.1702
2
2.1836
2
2.1836
2
2.1458
2
2.1857
2
2.1859
2
2.1665
2
2.1844
2
 
density functional LSDA 2.3398
2
2.3981
2
2.2139
2
2.3648
2
2.2214
2
2.2214
2
2.2130
2
2.2308
2
2.2308
2
2.1804
2
  2.2316
2
2.2074
2
2.2266
2
 
SVWN   2.3984
2
    2.2214
2
  2.2131
2
               
BLYP 2.4046
2
2.4782
2
2.2934
2
2.4467
2
2.2973
2
2.2973
2
2.2885
2
2.3168
2
2.3168
2
2.2591
2
  2.3147
2
2.2897
2
2.3090
2
 
B1B95 2.3332
2
2.4036
2
2.2141
2
2.3640
2
2.2173
2
2.2173
2
2.2091
2
2.2280
2
2.2280
2
2.1796
2
  2.2293
2
2.2052
2
2.2244
2
 
B3LYP 2.3595
2
2.4337
2
2.2469
2
2.3971
2
2.2516
2
2.2516
2
2.2428
2
2.2648
2
2.2648
2
2.2134
2
2.2637
2
2.2648
2
2.2405
2
2.2595
2
 
B3LYPultrafine                             2.2390
2
B3PW91 2.3444
2
2.4153
2
2.2250
2
2.3762
2
2.2287
2
2.2287
2
2.2203
2
2.2383
2
2.2383
2
2.1913
2
  2.2405
2
2.2165
2
2.2357
2
 
mPW1PW91 2.3329
2
2.4040
2
2.2143
2
2.3628
2
2.2180
2
2.2180
2
2.2095
2
2.2264
2
2.2264
2
2.1802
2
  2.2288
2
2.2054
2
2.2242
2
 
M06-2X         2.2054
2
                   
PBEPBE 2.3751
2
2.4456
2
2.2557
2
2.4110
2
2.2593
2
2.2593
2
2.2506
2
2.2725
2
2.2725
2
2.2205
2
  2.2735
2
2.2486
2
2.2678
2
 
PBE1PBE         2.2155
2
                   
HSEh1PBE         2.2199
2
                   
TPSSh         2.1130
2
  2.1128
2
          2.1124
2
   
Moller Plesset perturbation MP2 2.3984
2
2.5162
2
2.2350
2
2.4781
2
2.2303
2
2.2303
2
2.2199
2
2.2425
2
2.2425
2
2.1845
2
2.2385
2
2.2479
2
2.2031
2
2.2516
2
 
MP2=FULL 2.3987
2
2.5156
2
2.2345
2
2.4784
2
2.2266
2
2.2266
2
2.2162
2
2.2400
2
2.2400
2
2.1715
2
  2.2464
2
2.1960
2
   
MP3             2.1076
2
               
MP3=FULL         2.1073
2
  2.1068
2
               
MP4   2.6521
2
    2.2595
2
                   
B2PLYP         2.2440
2
              2.1105
2
   
Configuration interaction CID 2.3453
2
2.4271
2
2.1949
2
2.3821
2
2.1936
2
    2.2002
2
2.2002
2
           
CISD   2.4287
2
2.1972
2
2.3836
2
2.1950
2
    2.2018
2
2.2018
2
           
Quadratic configuration interaction QCISD         2.2217
2
2.2217
2
2.2126
2
2.2311
2
2.2311
2
2.1775
2
         
QCISD(T)         2.2364
2
                   
Coupled Cluster CCD 2.3687
2
2.4608
2
2.2146
2
2.4211
2
2.2125
2
2.2125
2
2.2040
2
2.2214
2
2.2214
2
2.1710
2
         
CCSD(T)         2.2344
2
                   

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.2924
2
  2.2950
2
  2.3139
2
2.3057
2
density functional B3LYP 2.4003
2
  2.3979
2
  2.4155
2
2.4006
2
Moller Plesset perturbation MP2 2.4870
2
  2.4786
2
  2.4798
2
2.4641
2
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.