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III.G.1.a.

Comparison of levels of theory for Se-C


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 PM3 1.6906
5
PM6 1.7299
5
composite G2 1.7787
4
G3B3 1.7726
5
G4 1.7967
4
CBS-Q 1.8722
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.7485
5
1.8108
5
1.7786
5
1.7960
5
1.7851
10
1.7566
5
1.7466
5
1.7631
5
1.7629
5
1.7023
3
1.8391
2
1.7620
5
1.7651
5
1.7617
5
1.7855
4
1.7653
5
1.7324
2
1.8032
3
ROHF         1.7977
1
                         
density functional LSDA 1.7411
5
1.7737
5
1.7640
5
1.7784
5
1.7446
5
1.7444
5
1.7300
5
1.7467
5
1.7468
5
1.7490
4
    1.7534
5
1.7428
5
1.6981
2
1.7487
5
1.6941
2
1.6250
1
SVWN   1.7847
5
    1.7330
4
  1.7300
5
                     
BLYP 1.7683
5
1.8193
5
1.7992
5
1.8168
5
1.7807
5
1.7804
5
1.7653
5
1.7849
5
1.7850
5
1.7685
5
    1.7894
5
1.7802
5
  1.7074
1
   
B1B95 1.6960
4
1.7297
4
1.7187
4
1.7826
5
1.6967
3
1.7471
5
1.7341
5
1.7519
5
1.7518
5
1.7383
5
    1.7551
5
1.7478
5
1.7020
2
1.7511
5
1.6993
2
1.7700
1
B3LYP 1.7515
5
1.8017
5
1.7793
5
1.7957
5
1.7603
5
1.7601
5
1.7474
5
1.7642
5
1.7642
5
1.7499
5
  1.7606
5
1.7687
5
1.7606
5
1.8821
2
1.7654
5
1.7771
4
1.7948
3
B3LYPultrafine         1.7208
2
                1.9728
1
    1.7920
4
 
B3PW91 1.7480
5
1.7963
5
1.7728
5
1.7875
5
1.7524
5
1.7522
5
1.7393
5
1.7562
5
1.7561
5
1.7428
5
    1.7604
5
1.7528
5
  1.6826
1
   
mPW1PW91 1.7443
5
1.7931
5
1.7692
5
1.7836
5
1.7485
5
1.7483
5
1.7358
5
1.7525
5
1.7524
5
1.7393
5
    1.7561
5
1.7495
5
  1.6787
1
   
M06-2X         1.7478
5
                         
PBEPBE 1.7596
5
1.8095
5
1.7872
5
1.8025
5
1.7664
5
1.7662
5
1.7519
5
1.7708
5
1.7707
5
1.7701
4
    1.7746
5
1.7668
5
1.6416
1
1.7998
3
1.8449
2
1.6416
1
PBEPBEultrafine         1.9702
1
                         
PBE1PBE         1.7478
5
                         
HSEh1PBE         1.7495
5
                         
TPSSh         1.7559
5
  1.7431
5
            1.7568
5
       
Moller Plesset perturbation MP2 1.7873
4
1.8415
4
1.8091
3
1.8002
5
1.7900
7
1.7719
5
1.8137
7
1.7542
5
1.7537
5
1.7587
5
  1.7445
5
1.7568
5
1.7903
6
  1.7566
5
1.7615
1
 
MP2=FULL 1.7776
3
1.8412
4
1.8151
4
1.7988
5
1.7859
7
1.7682
5
1.7562
5
1.7492
5
1.7486
5
1.7462
5
    1.7554
5
1.7862
5
  1.7146
1
   
MP3         1.7435
2
  1.7525
5
                     
MP3=FULL         1.7632
5
  1.7504
5
                     
MP4 1.8354
1
1.9149
3
    1.8070
4
      1.7765
2
        1.7072
3
       
B2PLYP         1.7576
5
                1.7519
5
       
B2PLYP=FULLultrafine         1.9639
1
                         
Configuration interaction CID 1.6750
1
1.7635
3
1.7300
3
1.7867
2
1.7627
5
    1.7147
3
1.6670
1
                 
CISD 1.6891
1
1.8111
2
1.7701
2
1.7980
2
1.7644
5
    1.7165
3
1.6735
1
                 
Quadratic configuration interaction QCISD 1.7872
3
1.8289
5
1.7949
5
1.8201
5
1.7984
4
1.7976
4
1.7343
2
1.7700
5
1.7694
5
1.7525
5
    1.7920
4
1.7153
2
       
QCISD(T) 1.7156
1
      1.7711
5
  1.6893
1
1.7017
1
        1.7297
3
1.7384
3
  1.7266
3
1.7911
1
 
Coupled Cluster CCD 1.7741
3
1.8112
5
1.7835
5
1.8016
5
1.7678
5
1.7672
5
1.7086
3
1.7699
5
1.7693
5
1.7549
5
    1.7809
4
1.7327
2
  1.7429
2
1.6933
2
 
CCSD 1.6906
1
      1.7340
3
  1.6720
1
1.6819
1
        1.6891
1
1.6749
1
  1.6908
1
   
CCSD(T) 1.7113
1
      1.7948
3
  1.6854
1
1.6972
1
        1.7328
3
1.7107
4
  1.7289
3
1.7864
1
 
CCSD(T)=FULL         1.8063
3
              1.7035
1
1.6837
1
       

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 1.8162
5
  1.8151
5
  1.8153
5
1.8081
5
density functional B1B95 1.8736
2
         
B3LYP 1.8209
5
  1.8186
5
  1.8136
5
1.8078
5
Moller Plesset perturbation MP2 1.8274
5
  1.8231
5
  1.8209
5
1.8155
5
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.