return to home page

III.G.1.a.

Comparison of levels of theory for O-Se


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 2.7693
2
PM3 1.6206
13
PM6 1.6322
14
composite G2 1.6061
13
G3 1.6009
7
G3B3 1.6556
14
G4 1.6432
14
CBS-Q 1.6240
11

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 1.7709
17
1.6562
14
1.6377
14
1.6867
14
1.6063
21
1.6075
14
1.6023
14
1.6031
14
1.6034
14
1.5829
14
1.5675
3
1.5964
14
1.6124
14
1.5896
14
1.5911
6
1.6117
14
1.5970
11
1.6065
4
ROHF 1.6651
1
1.6614
1
1.6392
1
1.6669
1
1.7023
2
1.6033
1
1.5956
1
1.5962
1
1.5962
1
1.5805
1
    1.6071
1
1.5855
1
  1.6070
1
1.5858
1
 
density functional LSDA 1.7574
14
1.6782
14
1.6733
14
1.7234
14
1.6508
14
1.6506
14
1.6512
13
1.6392
13
1.6396
13
1.6253
14
  1.6463
7
1.6619
13
1.6386
13
1.7213
1
1.6573
14
1.6421
10
 
SVWN   1.6909
14
    1.6456
11
1.6527
7
1.6469
14
1.6513
7
1.6520
7
1.6277
7
    1.6603
7
1.6382
7
  1.6623
7
1.6396
7
 
BLYP 1.7930
14
1.7260
14
1.7090
14
1.7653
13
1.6875
14
1.6872
14
1.6842
14
1.6879
14
1.6882
14
1.6592
14
  1.6905
7
1.6955
13
1.6719
14
  1.6483
1
   
B1B95 1.7488
14
1.6698
14
1.6645
14
1.7137
14
1.6434
11
1.6401
14
1.6359
14
1.6376
14
1.6380
14
1.6161
14
  1.6349
7
1.6457
14
1.6234
14
1.6378
3
1.6450
14
1.6128
6
1.6354
3
B3LYP 1.7595
17
1.6970
14
1.6800
14
1.7310
14
1.6562
14
1.6559
14
1.6526
14
1.6541
14
1.6545
14
1.6304
14
  1.6489
14
1.6631
14
1.6401
14
1.6523
4
1.6628
14
1.6433
13
1.6502
4
B3LYPultrafine         1.6652
10
              1.6673
7
1.6373
9
  1.6694
7
1.6426
14
 
B3PW91 1.7579
14
1.6915
14
1.6732
14
1.7224
14
1.6482
14
1.6480
14
1.6440
14
1.6456
14
1.6460
14
1.6233
14
  1.6446
7
1.6544
14
1.6319
14
  1.6156
1
   
mPW1PW91 1.7520
14
1.6857
14
1.6674
14
1.7156
14
1.6420
14
1.6418
14
1.6379
14
1.6391
14
1.6394
14
1.6176
14
  1.6377
7
1.6478
14
1.6258
14
  1.6477
8
1.6310
7
 
M06-2X 1.7472
10
1.6781
7
1.6593
7
1.7100
7
1.6330
14
1.6350
7
1.6359
7
1.6356
7
1.6362
7
1.6136
7
  1.6294
7
1.6401
7
1.6215
7
  1.6427
7
1.6227
7
 
PBEPBE 1.7899
13
1.7252
11
1.7016
12
1.7561
12
1.6780
12
1.6776
12
1.6741
12
1.6780
11
1.6730
13
1.6462
13
  1.6740
7
1.6858
12
1.6623
12
1.6705
3
1.6823
9
1.6590
11
1.6675
3
PBEPBEultrafine         1.6713
9
              1.6855
7
1.6634
7
  1.6879
7
1.6652
7
 
PBE1PBE 1.7812
7
1.6653
7
1.6653
7
1.7218
7
1.6417
14
1.6447
7
1.6453
7
1.6434
7
1.6441
7
1.6203
7
  1.6375
7
1.6506
7
1.6293
7
  1.6526
7
1.6307
7
 
HSEh1PBE 1.7836
7
1.6847
7
1.6672
7
1.7242
7
1.6428
13
1.6461
7
1.6473
7
1.6454
7
1.6461
7
1.6219
7
  1.6397
7
1.6528
7
1.6314
7
  1.6548
7
1.6327
7
 
TPSSh         1.6623
14
  1.6576
14
            1.6448
14
       
Moller Plesset perturbation MP2 1.7390
14
1.7078
14
1.6858
14
1.7358
13
1.6550
16
1.6557
14
1.6513
18
1.6489
14
1.6496
14
1.6276
14
  1.6435
14
1.6592
14
1.6268
15
1.6385
1
1.6625
14
1.6337
9
1.6363
1
MP2=FULL 1.7389
14
1.7072
14
1.6856
14
1.7348
13
1.6529
16
1.6536
14
1.6512
14
1.6488
14
1.6495
14
1.6201
14
  1.6431
7
1.6580
14
1.6226
15
1.6360
1
1.6667
11
1.6287
7
 
MP3         1.6421
10
  1.6432
14
                     
MP3=FULL         1.6410
14
  1.6369
14
                     
MP4 1.7010
1
1.7234
10
    1.6735
14
      1.6760
10
    1.6620
7
1.6412
3
1.6365
8
  1.6494
3
   
MP4=FULL   1.6889
3
    1.6664
7
      1.6681
7
      1.6398
3
1.6102
3
  1.6468
3
   
B2PLYP         1.6542
7
                1.6509
7
       
B2PLYP=FULLultrafine         1.6408
2
                         
Configuration interaction CID 1.6678
2
1.6817
12
1.6644
12
1.7180
11
1.6261
14
    1.6217
12
1.5784
1
                 
CISD 1.7306
1
1.6874
12
1.6678
12
1.7193
12
1.6294
14
    1.6249
12
1.5808
1
                 
Quadratic configuration interaction QCISD 1.7752
1
1.7133
13
1.6925
13
1.7551
13
1.6554
14
1.6552
14
1.6563
12
1.6469
14
1.6475
14
1.6220
14
  1.6366
7
1.6612
13
1.6277
13
  1.6587
7
1.5877
3
 
QCISD(T)         1.6648
14
    1.6553
1
      1.6492
7
1.6776
11
1.6291
9
  1.6646
6
1.6610
3
 
Coupled Cluster CCD 1.7008
4
1.6872
14
1.6707
14
1.7193
14
1.6392
14
1.6390
14
1.6387
12
1.6303
14
1.6309
14
1.6091
14
  1.6256
7
1.6454
13
1.6186
11
  1.6486
10
1.6061
5
 
CCSD         1.6523
13
            1.6324
7
1.6488
7
1.6197
7
  1.6131
3
   
CCSD=FULL         1.6439
7
            1.6313
7
1.6474
7
1.6153
7
  1.6111
3
   
CCSD(T)         1.6566
12
    1.6660
1
    1.6464
1
1.6465
7
1.6754
11
1.6270
9
1.6537
1
1.6630
6
1.6601
3
1.6510
1
CCSD(T)=FULL         1.6674
10
            1.6455
7
1.6606
7
1.5917
3
1.6512
1
1.6274
3
  1.6463
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 1.7156
14
  1.7152
14
  1.7034
14
1.7008
14
density functional B1B95 1.7176
3
         
B3LYP 1.7545
14
  1.7541
14
  1.7423
14
1.7399
14
Moller Plesset perturbation MP2 1.7635
14
  1.7640
14
  1.7550
14
1.7517
14
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.