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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XXH-bond dimers
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III.G.1.a.

Comparison of levels of theory for O-Na


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 1.8273
5
PM3 2.1799
10
PM6 2.1244
11
composite G2 2.0742
5
G3 2.0782
4
G3B3 2.1021
4
G3MP2 1.9984
1
G4 2.0825
7
CBS-Q 2.0799
4

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-pCVTZ
hartree fock HF 1.8603
12
2.0282
13
2.0064
13
2.0685
13
2.0847
13
2.0561
13
2.0781
12
2.0651
13
2.0653
13
2.0554
13
1.9463
2
2.9100
11
2.0658
13
2.0951
12
2.1161
4
2.0924
12
2.0745
13
2.1428
4
 
ROHF   2.0103
1
1.9757
1
2.0510
1
2.0318
1
2.0318
1
2.0569
1
2.0429
1
2.0436
1
    2.0603
1
2.0301
1
2.0529
1
2.0521
1
2.0549
1
2.0580
1
2.0536
1
2.0424
1
density functional LSDA 1.8662
11
1.9908
13
1.9861
13
2.0457
13
2.0366
13
2.0365
13
2.0545
12
2.0458
13
2.0462
13
2.0325
13
  2.0842
6
2.0470
13
2.0558
13
2.1985
2
2.0514
13
2.1067
8
2.1923
2
2.0272
1
SVWN   2.0121
11
    2.0570
10
2.0592
6
2.0540
11
2.0694
6
2.0694
6
2.0540
6
  2.0599
6
2.0679
6
2.0796
6
  2.0750
6
2.0747
6
  2.0272
1
BLYP 1.8902
12
2.0619
13
2.0201
13
2.0984
13
2.0479
13
2.0795
13
2.0956
13
2.0999
13
2.0913
13
2.0842
13
  2.1357
6
2.1064
12
2.1195
12
  1.9978
2
2.0945
1
  2.0752
1
B1B95 1.8722
12
1.9824
10
1.9769
10
2.0340
12
2.0288
12
2.0381
11
2.0688
8
2.0586
9
2.0472
10
2.0274
12
  2.1146
6
2.0931
11
2.0570
11
1.9978
1
2.1006
6
1.9951
3
  2.0475
1
B3LYP 1.8764
12
2.0248
13
2.0020
13
2.0714
13
2.0559
13
2.0558
13
2.0758
13
2.0743
13
2.0749
12
2.0530
13
1.9991
2
2.9002
11
2.0724
13
2.0970
12
2.1275
4
2.0963
12
2.0990
11
2.0081
2
2.0532
1
B3LYPultrafine   2.0287
1
    2.0654
13
2.0430
1
2.0668
1
2.0553
1
      2.0763
1
2.0937
6
2.1100
6
  2.1076
6
2.1009
13
  2.0532
1
B3PW91 1.8750
11
2.0351
13
2.0129
13
2.0776
13
2.0707
13
2.0707
13
2.0807
13
2.0776
13
2.0808
12
2.0590
13
  2.1170
6
2.0929
12
2.1026
12
  1.9650
2
    2.0559
1
mPW1PW91 1.8647
11
2.0412
11
2.0288
12
2.0618
13
2.0642
13
2.0514
13
2.0747
13
2.0714
13
2.0628
13
2.0608
13
  2.1116
6
2.0862
12
2.0961
12
  2.0694
7
2.1047
6
  2.0504
1
M06-2X 1.9131
6
2.0366
6
2.0399
13
2.0825
6
2.0519
11
2.0711
6
2.0886
6
2.0808
6
2.0810
6
2.0678
6
  2.0970
6
2.0772
6
2.0928
6
  2.0879
6
2.0906
6
  2.0338
1
PBEPBE 1.9038
12
2.0573
13
2.0432
12
2.1061
12
2.0858
13
2.0857
13
2.1050
12
2.0943
13
2.0857
13
2.0805
13
2.0120
2
2.1286
6
2.0855
13
2.1063
13
2.2713
2
2.1214
6
2.1217
6
2.5103
1
2.0706
1
PBEPBEultrafine   2.0489
1
    2.0882
7
2.0627
1
2.0849
1
2.0734
1
      2.0951
1
2.1088
6
2.1237
6
  2.1206
6
2.1216
6
  2.0706
1
PBE1PBE 1.9207
6
2.0290
6
2.0290
6
2.0961
6
2.0791
11
2.0846
6
2.1024
6
2.0949
6
2.0949
6
2.0814
6
  2.1089
6
2.0911
6
2.1049
6
  2.1025
6
2.1030
6
  2.0486
1
HSEh1PBE 1.9205
6
2.0364
11
2.0285
6
2.0962
6
2.0750
11
2.0847
6
2.0876
11
2.0952
6
2.0952
6
2.0816
6
  2.1095
6
2.0912
6
2.1129
11
  2.1030
6
2.1035
6
  2.0482
1
TPSSh   2.0372
1
1.9969
1
2.0723
1
2.0091
9
2.0524
1
2.0203
9
2.0635
1
  2.0415
13
  2.0822
1
2.0484
1
2.0090
9
  2.0726
1
2.0764
1
  2.0602
1
wB97X-D     2.0199
13
  2.0389
13
      2.0439
13
        2.0508
13
    2.0526
13
   
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-pCVTZ
Moller Plesset perturbation MP2 1.8591
11
2.0565
13
2.0319
13
2.0991
13
2.0560
13
2.0844
13
2.1157
13
2.0575
13
2.0866
13
2.0874
13
1.9734
1
2.9282
11
2.0922
13
2.1229
12
2.0891
1
2.1386
12
2.1582
9
2.0944
1
2.0475
3
MP2=FULL 1.8586
11
2.0497
13
2.0479
12
2.1199
12
2.0711
13
2.0711
13
2.0876
13
2.0762
13
2.0887
12
2.0726
12
  2.1304
6
2.1209
10
2.1103
12
2.0476
1
2.0593
11
2.0439
6
1.8524
1
2.0524
1
ROMP2 1.8654
1
1.9998
1
1.9998
1
2.0823
1
2.0614
1
2.0614
1
2.1022
1
2.0643
1
2.0644
1
2.0508
1
  2.0914
1
2.0546
1
2.0841
1
  2.0987
1
    2.0725
1
MP3         2.0709
13
  2.0525
13
        2.0841
1
2.0504
1
2.0760
1
        2.0641
1
MP3=FULL         1.9820
9
  2.0453
9
        2.0781
1
2.0454
1
2.0668
1
        2.0448
1
MP4   2.1483
10
    2.1216
11
    1.9454
2
2.1408
10
    2.1470
6
2.1284
6
2.1793
9
  2.1568
6
2.1570
6
  2.0754
1
MP4=FULL   2.0820
6
    2.1072
6
      2.1103
6
      2.1145
6
2.1260
6
  2.1025
6
2.0384
6
  2.0538
1
B2PLYP 1.8770
1
2.0315
1
1.9892
1
2.0688
1
2.0475
6
2.0475
1
1.9728
1
2.0571
1
1.9408
1
2.0345
1
  2.0789
1
2.0424
1
2.0178
8
  2.0749
1
2.0776
1
  2.0565
1
B2PLYP=FULL 1.8777
1
2.0045
1
1.9880
1
2.0682
1
2.0133
1
2.0444
1
2.0255
1
2.0557
1
2.0557
1
2.0254
1
  2.0769
1
2.0407
1
2.0645
1
  2.0633
1
2.0644
1
  2.0507
1
Configuration interaction CID   2.0569
12
2.0409
12
2.1032
12
2.0684
13
    2.0729
13
                    2.0621
1
CISD   2.0774
11
2.0478
12
2.1187
11
2.0732
13
    2.0985
12
                    2.0641
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 cc-pCVTZ
Quadratic configuration interaction QCISD   2.0976
8
2.1319
7
2.1998
7
2.1364
8
2.1828
7
2.1647
8
2.1378
8
2.1530
8
2.1788
7
  2.1418
6
2.1608
8
2.1740
8
  2.1485
6
2.1479
6
  2.0704
1
QCISD(T)         2.1374
8
    1.9439
2
      2.1450
6
2.1952
7
2.2077
7
  2.2108
7
2.1531
6
  2.0748
1
QCISD(T)=FULL         2.0600
1
  2.0853
1
          2.0573
1
2.0775
1
2.0460
1
2.0660
1
2.0556
1
1.8502
1
2.0538
1
QCISD(TQ)         1.9572
3
  2.1039
1
          2.0588
1
2.0841
1
2.0886
1
2.0995
1
2.0995
1
2.0939
1
 
QCISD(TQ)=FULL         2.0571
1
  2.0828
1
          2.0541
1
2.0757
1
2.0434
1
2.0621
1
2.0536
1
   
Coupled Cluster CCD   2.0606
12
2.0445
12
2.1078
12
2.0749
13
2.0970
12
2.1526
10
2.0787
13
2.1560
8
2.1552
8
  2.1376
6
2.0959
13
2.1811
8
  2.1856
8
2.2029
7
  2.0656
1
CCSD         2.1347
8
    1.9415
2
  2.0495
1
  2.1401
6
2.1232
6
2.1411
6
2.0832
1
2.1461
6
2.1463
6
2.0871
1
2.0684
1
CCSD=FULL         2.1022
6
        2.0212
1
  2.1252
6
2.1085
6
2.1183
6
2.0387
1
2.0939
6
2.0328
6
1.8516
1
2.0496
1
CCSD(T)         2.0954
7
2.0008
2
1.9783
1
1.9433
2
    1.9867
1
2.1444
6
2.1780
8
2.1559
10
2.0896
1
2.1914
8
2.1522
6
2.0952
1
2.0730
1
CCSD(T)=FULL         2.1011
7
            2.1290
6
2.1123
6
2.0825
8
2.0450
1
2.0982
6
2.0354
6
1.8502
1
2.0530
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 cc-pCVTZ

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 2.1411
13
2.1061
13
2.0793
13
2.0650
13
2.1085
13
2.0833
13
density functional B1B95 2.0593
2
2.0460
2
       
B3LYP 2.1409
13
2.1142
13
2.0974
13
2.1036
11
2.1106
13
2.0807
13
Moller Plesset perturbation MP2 2.1587
13
2.1253
13
2.1170
11
2.0867
13
2.1275
13
2.1204
13
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.