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III.G.1.a.

Comparison of levels of theory for B-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 AM1 1.5970
2
PM6 1.7220
12
composite G2 1.7686
12
G3 1.7686
12
G3B3 1.7673
12
G4 1.7684
12
CBS-Q 1.7798
8

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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 1.7917
11
1.8161
12
1.7799
12
1.8282
12
1.7631
33
1.7686
12
1.7533
12
1.7617
12
1.7618
12
1.7648
12
1.7430
10
1.7569
16
1.7663
12
1.7549
12
1.7545
5
1.7633
12
1.7519
12
1.7533
3
1.7522
12
   
ROHF         1.8770
2
                               
density functional LSDA 1.7823
12
1.7698
12
1.7501
12
1.7912
12
1.7454
12
1.7453
12
1.7356
12
1.7362
12
1.7363
12
1.7385
12
    1.7462
12
1.7301
12
  1.7387
12
1.7136
2
       
SVWN   1.7582
12
    1.7319
12
  1.7220
12
                           
BLYP 1.8147
11
1.8203
12
1.7936
8
1.8322
12
1.7826
12
1.7826
12
1.7700
12
1.7765
8
1.7745
12
1.7763
12
    1.7817
12
1.7659
12
  1.7710
10
         
B1B95 1.7918
12
1.7839
12
1.7621
12
1.8037
12
1.7533
12
1.7547
12
1.7438
12
1.7478
12
1.7479
12
1.7504
12
    1.7549
12
1.7414
12
  1.7472
12
1.7349
2
       
B3LYP 1.8017
12
1.8056
12
1.7726
12
1.8170
12
1.7672
12
1.7672
12
1.7556
12
1.7598
12
1.8063
2
1.7618
12
1.7438
10
1.7570
16
1.7671
12
1.7523
12
1.7494
3
1.7579
8
1.7445
8
1.7337
3
1.7490
12
   
B3LYPultrafine         1.7672
12
  1.7560
6
            1.7500
9
    1.7621
12
       
B3PW91 1.8898
2
1.7982
12
1.7657
12
1.8075
12
1.7585
12
1.7586
12
1.7471
8
1.7514
12
1.7892
2
1.7542
12
    1.7593
12
1.7461
12
  1.7517
10
         
mPW1PW91 1.8402
3
1.7946
12
1.8388
2
1.8038
12
1.7550
12
1.7550
12
1.7453
12
1.7482
12
1.7483
12
1.7511
12
    1.7558
12
1.7421
8
  1.7487
10
         
M06-2X         1.7430
12
                               
PBEPBE 1.8960
2
1.8060
12
1.8458
2
1.9155
2
1.7672
12
1.7672
12
1.7567
12
1.7598
12
1.7600
12
1.7620
12
1.7458
10
  1.7688
11
1.7537
12
1.6072
1
  1.7466
6
1.6073
1
1.7323
1
   
PBEPBEultrafine         1.7560
19
                               
PBE1PBE         1.7383
12
                               
HSEh1PBE         1.7392
12
                               
TPSSh         1.7560
12
  1.7521
12
            1.7498
12
             
Moller Plesset perturbation MP2 1.8935
2
1.8233
12
1.7706
12
1.8330
12
1.7458
12
1.7457
12
1.7366
30
1.7421
12
1.7420
12
1.7499
12
  1.7423
16
1.7572
12
1.7411
8
1.6539
2
1.7577
8
1.7322
3
1.6542
2
1.7395
12
1.7497
3
1.7376
3
MP2=FULL 1.8934
2
1.8366
8
1.8666
2
1.9908
2
1.7434
12
1.7458
8
1.7290
8
1.7406
12
1.7673
2
1.7807
2
    1.7560
8
1.7463
2
1.6478
2
1.7509
6
  1.5906
1
1.7315
12
1.7474
3
1.7335
3
MP3         1.7482
12
  1.7477
12
                           
MP3=FULL         1.7466
12
  1.7418
12
                           
MP4   1.9794
2
    1.7562
8
    1.7223
1
1.7814
2
        1.7508
6
             
B2PLYP         1.7416
12
                1.7481
12
             
B2PLYP=FULLultrafine         1.7469
9
                               
Configuration interaction CID   1.9828
2
1.8857
2
2.0204
2
1.7531
8
    1.7595
3
                         
CISD   1.9851
2
1.8878
2
2.0215
2
1.7541
8
    1.7836
2
                         
Quadratic configuration interaction QCISD   1.8330
12
1.8912
2
2.0262
2
1.7537
12
1.8110
2
1.7380
5
1.7517
8
1.7504
12
1.8071
2
    1.7733
5
1.7514
6
        1.7260
1
   
QCISD(T)         1.7663
5
    1.7256
1
        1.8065
2
1.7723
2
  1.7892
2
1.7554
2
       
Coupled Cluster CCD   1.9833
2
1.8860
2
2.0212
2
1.7505
12
1.8054
2
1.7425
2
1.7598
3
1.7798
2
1.8029
2
    1.7691
5
1.7677
2
  1.7849
2
1.7513
2
       
CCSD         1.7560
8
    1.7222
1
                         
CCSD(T)   1.8350
1
    1.7364
3
1.7359
3
1.7189
1
1.7243
1
1.7243
1
  1.7236
1
  1.7717
6
1.7521
6
  1.7698
6
1.7467
6
  1.7268
1
1.7566
3
1.7439
3
CCSD(T)=FULL         1.8054
2
              1.7563
3
1.7407
3
  1.7609
3
1.7387
3
    1.7544
3
1.7404
3

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 1.8280
12
1.7706
12
1.8275
12
1.7673
12
1.8162
12
1.8253
12
density functional B1B95 1.8059
10
1.7634
10
       
B3LYP 1.8354
12
1.7817
12
1.8321
12
1.7771
12
1.8166
12
1.8210
12
Moller Plesset perturbation MP2 1.8415
12
1.7615
12
1.8376
12
1.7555
12
1.8242
12
1.8360
12
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.