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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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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 1.5998
12
PM6 1.6270
16
composite G2 1.6028
15
G3 1.5955
9
G3B3 1.6521
16
G4 1.6400
16
CBS-Q 1.6188
12

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 1.7721
18
1.6557
15
1.6357
15
1.6874
15
1.6046
16
1.6041
15
1.6033
13
1.5991
15
1.5994
15
1.5792
15
1.5550
2
1.5932
16
1.6084
15
1.5859
15
1.5828
7
1.6083
15
1.5919
12
1.5918
5
ROHF   1.6254
2
1.5987
2
1.6433
2
1.6420
3
1.5624
2
1.5556
2
1.5511
2
1.5511
2
    1.5474
2
1.5609
2
1.5444
2
1.5423
2
1.5655
2
1.5452
2
1.5422
2
density functional LSDA 1.7557
16
1.6731
15
1.6696
15
1.7208
16
1.6474
16
1.6464
15
1.6463
14
1.6360
15
1.6348
14
1.6210
15
  1.6382
9
1.6564
14
1.6334
14
1.7213
1
1.6531
15
1.6361
12
 
SVWN   1.6890
16
    1.6423
13
1.6463
9
1.6431
16
1.6432
9
1.6438
9
1.6211
9
  1.6386
7
1.6528
9
1.6309
9
  1.6550
9
1.6322
9
 
BLYP 1.7935
15
1.7232
15
1.7054
15
1.7623
14
1.6955
19
1.6830
15
1.6799
15
1.6830
15
1.6834
15
1.6551
15
  1.6814
9
1.6906
14
1.6675
15
  1.6605
3
1.6431
2
 
B1B95 1.7486
15
1.6640
15
1.6602
15
1.7103
15
1.6382
13
1.6352
15
1.6318
16
1.6321
15
1.6324
15
1.6112
15
  1.6265
9
1.6402
15
1.6186
15
1.6378
3
1.6404
15
1.6065
10
1.6354
3
B3LYP 1.7598
18
1.6941
15
1.6762
15
1.7281
15
1.6518
15
1.6516
15
1.6481
15
1.6491
15
1.6494
15
1.6260
15
  1.6448
16
1.6582
15
1.6355
15
1.6358
5
1.6584
15
1.6411
15
1.6342
5
B3LYPultrafine   1.6818
2
    1.6589
12
1.6276
2
1.6207
2
1.6208
2
      1.6158
2
1.6593
9
1.6324
11
  1.6614
9
1.6386
16
 
B3PW91 1.7582
15
1.6886
15
1.6694
15
1.7195
15
1.6438
15
1.6436
15
1.6396
15
1.6406
15
1.6409
15
1.6189
15
  1.6361
9
1.6494
15
1.6274
15
  1.6214
3
1.6063
4
 
mPW1PW91 1.7522
15
1.6829
15
1.6635
15
1.7127
15
1.6376
15
1.6374
15
1.6334
15
1.6341
15
1.6344
15
1.6132
15
  1.6294
9
1.6428
15
1.6212
15
  1.6418
10
1.6234
9
 
M06-2X 1.7411
12
1.6746
9
1.6576
19
1.7035
9
1.6288
16
1.6271
9
1.6264
9
1.6263
9
1.6267
9
1.6027
11
  1.6204
9
1.6309
9
1.6100
11
  1.6340
9
1.6112
11
 
PBEPBE 1.7901
14
1.7208
12
1.6971
13
1.7525
13
1.6728
13
1.6725
13
1.6688
13
1.6715
12
1.6678
14
1.6417
14
  1.6652
9
1.6800
13
1.6569
13
1.6705
3
1.6767
11
1.6537
12
1.6675
3
PBEPBEultrafine   1.7003
2
    1.6665
11
1.6449
2
1.6375
2
1.6399
2
      1.6342
2
1.6775
9
1.6555
9
  1.6798
9
1.6572
9
 
PBE1PBE 1.7703
9
1.6610
9
1.6610
9
1.7157
9
1.6381
16
1.6376
9
1.6365
9
1.6348
9
1.6354
9
1.6131
9
  1.6292
9
1.6426
9
1.6217
9
  1.6448
9
1.6230
9
 
HSEh1PBE 1.7727
9
1.6844
15
1.6630
9
1.7182
9
1.6391
15
1.6392
9
1.6350
15
1.6370
9
1.6375
9
1.6148
9
  1.6314
9
1.6448
9
1.6229
15
  1.6470
9
1.6251
9
 
TPSSh 1.7500
2
1.6850
2
1.6613
2
1.7108
2
1.6581
16
1.6285
2
1.6530
16
1.6222
2
1.6222
2
1.6521
19
  1.6163
2
1.6314
2
1.6405
16
1.6085
2
1.6340
2
1.6115
2
1.6084
2
wB97X-D 1.7234
2
1.6641
2
1.6832
19
1.6865
2
1.6573
19
1.6063
2
1.6533
19
1.5979
2
1.6523
19
1.5826
2
  1.6479
19
1.6542
19
1.6424
19
1.5868
2
1.6112
2
1.6428
19
1.5868
2
B97D3   1.7177
17
    1.6881
17
      1.6826
17
              1.6732
17
 
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
Moller Plesset perturbation MP2 1.7353
15
1.7031
15
1.6790
15
1.7293
14
1.6747
19
1.6489
15
1.6467
15
1.6643
19
1.6420
15
1.6220
15
  1.6378
16
1.6518
15
1.6213
14
1.6031
3
1.6553
15
1.6259
13
1.6017
3
MP2=FULL 1.7352
15
1.7026
15
1.6787
15
1.7283
14
1.6475
15
1.6468
15
1.6445
15
1.6413
15
1.6419
15
1.6148
15
  1.6329
9
1.6506
15
1.6173
14
1.6007
3
1.6587
13
1.6193
11
1.5806
2
ROMP2 1.7314
2
1.6882
2
1.6882
2
1.7168
2
1.6557
2
1.6557
2
1.6504
2
1.6463
2
1.6463
2
1.6271
2
  1.6448
2
1.6563
2
1.6320
2
  1.6643
2
   
MP3         1.6346
12
  1.6367
16
        1.5783
2
1.5937
2
1.5721
2
       
MP3=FULL   1.6556
2
1.6301
2
1.6784
2
1.6353
16
1.5959
2
1.6310
16
1.5817
2
1.5817
2
1.5653
2
  1.5776
2
1.5929
2
1.5692
2
  1.5994
2
1.5694
2
 
MP4   1.7236
11
    1.6706
15
      1.6713
12
    1.6576
9
1.6513
5
1.6343
10
  1.6518
5
1.6268
2
 
MP4=FULL   1.7013
5
    1.6635
9
      1.6637
9
      1.6498
5
1.6146
5
  1.6496
5
1.6212
2
 
B2PLYP 1.7600
2
1.7037
2
1.6752
2
1.7298
2
1.6514
9
1.6395
2
1.6326
2
1.6328
2
1.6328
2
1.6140
4
  1.6280
2
1.6432
2
1.6437
9
  1.6464
2
1.6220
4
 
B2PLYP=FULL 1.7599
2
1.7035
2
1.6752
2
1.7294
2
1.6389
2
1.6389
2
1.6319
2
1.6327
2
1.6327
2
1.6083
2
  1.6277
2
1.6428
2
1.6175
2
  1.6457
2
1.6182
2
 
B2PLYP=FULLultrafine 1.7602
2
1.7034
2
1.6750
2
1.7296
2
1.6398
4
1.6387
2
1.6318
2
1.6325
2
1.6325
2
1.6083
2
  1.6276
2
1.6427
2
1.6174
2
  1.6455
2
1.6182
2
 
Configuration interaction CID 1.6555
1
1.6770
13
1.6572
13
1.7117
12
1.6204
15
    1.6139
13
1.5784
1
                 
CISD   1.6827
13
1.6615
13
1.7141
13
1.6241
15
    1.6176
13
1.5808
1
                 
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
Quadratic configuration interaction QCISD   1.7133
14
1.6916
14
1.7558
14
1.6537
15
1.6526
15
1.6527
13
1.6437
15
1.6443
15
1.6195
15
  1.6334
9
1.6578
14
1.6248
14
  1.6558
9
1.5983
7
 
QCISD(T)         1.6622
15
    1.6399
2
      1.6459
9
1.6733
12
1.6257
10
  1.6629
8
1.6455
5
 
QCISD(T)=FULL         1.6481
2
  1.6395
2
          1.6518
2
1.6160
2
1.6116
2
1.6557
2
1.6159
2
1.6083
2
Coupled Cluster CCD 1.7073
3
1.6832
15
1.6643
15
1.7144
15
1.6343
15
1.6330
15
1.6314
13
1.6236
15
1.6241
15
1.6035
15
  1.6160
9
1.6378
14
1.6109
12
  1.6411
12
1.5977
7
 
CCSD         1.6489
14
        1.5945
4
  1.6267
9
1.6431
9
1.6111
11
1.5886
2
1.6196
5
1.5981
4
1.5874
2
CCSD=FULL         1.6369
11
        1.5877
4
  1.6255
9
1.6418
9
1.6068
11
1.5856
2
1.6177
5
1.5923
4
1.5829
2
CCSD(T)         1.6530
13
1.6415
2
  1.6290
2
      1.6416
9
1.6696
12
1.6223
10
1.6223
3
1.6592
8
1.6417
5
1.6205
3
CCSD(T)=FULL         1.6561
10
            1.6406
9
1.6563
9
1.5982
5
1.6194
3
1.6347
5
  1.6159
3
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

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 1.7197
15
  1.7193
15
  1.7058
15
1.7034
15
density functional B1B95 1.7084
2
         
B3LYP 1.7529
15
  1.7523
15
  1.7397
15
1.7374
15
wB97X-D 1.7157
2
  1.7143
2
  1.7029
2
1.6996
2
Moller Plesset perturbation MP2 1.7571
15
  1.7575
15
  1.7482
15
1.7449
15
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.