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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 1.6264
10
PM6 1.6322
14
composite G2 1.6061
13
G3 1.6009
7
G3B3 1.6556
14
G4 1.6432
14
CBS-Q 1.6248
10

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 1.7773
16
1.6553
13
1.6372
13
1.6875
13
1.6077
14
1.6074
13
1.6084
11
1.6030
13
1.6033
13
1.5825
13
1.5550
2
1.5964
14
1.6123
13
1.5893
13
1.5911
5
1.6114
13
1.5972
10
1.6116
3
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
  1.6386
7
1.6603
7
1.6382
7
  1.6623
7
1.6396
7
 
BLYP 1.7964
13
1.7252
13
1.7079
13
1.7654
12
1.6998
17
1.6867
13
1.6842
13
1.6874
13
1.6878
13
1.6586
13
  1.6905
7
1.6949
12
1.6714
13
  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
1.6098
8
1.6354
3
B3LYP 1.7619
16
1.6959
13
1.6788
13
1.7309
13
1.6555
13
1.6553
13
1.6523
13
1.6535
13
1.6538
13
1.6297
13
  1.6489
14
1.6624
13
1.6394
13
1.6544
3
1.6622
13
1.6457
13
1.6518
3
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
1.6100
2
 
mPW1PW91 1.7551
13
1.6847
13
1.6662
13
1.7155
13
1.6414
13
1.6412
13
1.6377
13
1.6385
13
1.6388
13
1.6170
13
  1.6377
7
1.6470
13
1.6252
13
  1.6477
8
1.6310
7
 
M06-2X 1.7472
10
1.6781
7
1.6603
17
1.7100
7
1.6330
14
1.6350
7
1.6359
7
1.6356
7
1.6362
7
1.6081
9
  1.6294
7
1.6401
7
1.6157
9
  1.6427
7
1.6169
9
 
PBEPBE 1.7939
12
1.7249
10
1.7007
11
1.7566
11
1.6778
11
1.6775
11
1.6745
11
1.6778
10
1.6724
12
1.6456
12
  1.6740
7
1.6855
11
1.6621
11
1.6705
3
1.6823
9
1.6586
10
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
1.6862
13
1.6672
7
1.7242
7
1.6428
13
1.6461
7
1.6393
13
1.6454
7
1.6461
7
1.6219
7
  1.6397
7
1.6528
7
1.6269
13
  1.6548
7
1.6327
7
 
TPSSh         1.6623
14
  1.6576
14
    1.6580
17
      1.6448
14
       
wB97X-D     1.6884
17
  1.6633
17
      1.6587
17
        1.6486
17
    1.6490
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 1.7390
14
1.7078
14
1.6858
14
1.7358
13
1.6818
17
1.6557
14
1.6535
14
1.6717
17
1.6496
14
1.6282
14
  1.6435
14
1.6592
14
1.6279
13
1.6385
1
1.6625
14
1.6321
11
1.6363
1
MP2=FULL 1.7389
14
1.7072
14
1.6856
14
1.7348
13
1.6529
13
1.6536
14
1.6512
14
1.6488
14
1.6495
14
1.6208
14
  1.6431
7
1.6580
14
1.6237
13
1.6360
1
1.6667
11
1.6265
9
 
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         1.6548
7
        1.6173
2
      1.6509
7
    1.6239
2
 
B2PLYP=FULLultrafine         1.6408
2
                         
Configuration interaction CID 1.6555
1
1.6815
11
1.6630
11
1.7197
10
1.6247
13
    1.6207
11
1.5784
1
                 
CISD 1.7306
1
1.6874
12
1.6678
12
1.7193
12
1.6279
13
    1.6249
12
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 1.7752
1
1.7133
13
1.6925
13
1.7551
13
1.6563
14
1.6552
14
1.6563
12
1.6469
14
1.6475
14
1.6227
14
  1.6366
7
1.6612
13
1.6283
13
  1.6587
7
1.5944
5
 
QCISD(T)         1.6641
13
            1.6492
7
1.6773
10
1.6269
8
  1.6646
6
1.6610
3
 
Coupled Cluster CCD 1.7073
3
1.6872
13
1.6693
13
1.7204
13
1.6395
13
1.6379
13
1.6381
11
1.6293
13
1.6299
13
1.6081
13
  1.6256
7
1.6445
12
1.6180
10
  1.6486
10
1.6061
5
 
CCSD         1.6529
12
        1.5969
2
  1.6324
7
1.6488
7
1.6147
9
  1.6131
3
1.5996
2
 
CCSD=FULL         1.6401
9
        1.5898
2
  1.6313
7
1.6474
7
1.6103
9
  1.6111
3
1.5936
2
 
CCSD(T)         1.6551
11
            1.6465
7
1.6751
10
1.6248
8
1.6537
1
1.6630
6
1.6601
3
1.6510
1
CCSD(T)=FULL         1.6603
8
            1.6455
7
1.6606
7
1.5917
3
1.6512
1
1.6274
3
  1.6463
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

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 1.7178
13
  1.7173
13
  1.7043
13
1.7023
13
density functional B1B95 1.7176
3
         
B3LYP 1.7553
13
  1.7548
13
  1.7419
13
1.7400
13
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.