National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 Na-O


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 2.1021
9
PM6 2.1244
11
composite G2 1.9583
4
G3 1.9250
3
G3B3 1.9693
3
G3MP2 1.9984
1
G4 2.0825
7
CBS-Q 1.9245
3

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
1.9891
12
1.9641
12
2.0267
12
2.0847
13
2.0159
12
2.0360
11
2.0249
12
2.0251
12
2.0183
12
1.9463
2
2.9100
11
2.0231
12
2.0539
11
1.9820
3
2.0544
11
2.0372
12
2.0190
3
 
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
1.9512
12
1.9461
12
2.0108
12
2.0031
12
2.0031
12
2.0188
11
2.0130
12
2.0135
12
2.0021
12
  2.0842
6
2.0107
12
2.0225
12
1.9714
1
2.0204
12
2.0614
7
1.9763
1
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
2.0238
12
1.9788
12
2.0603
12
2.0479
13
2.0425
12
2.0576
12
2.0636
12
2.0543
12
2.0500
12
  2.1357
6
2.0636
11
2.0809
11
  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
1.9979
7
2.0586
9
2.0472
10
2.0274
12
  2.1146
6
2.0436
10
2.0570
11
1.9978
1
2.1006
6
1.9951
3
  2.0475
1
B3LYP 1.8764
12
1.9859
12
1.9609
12
2.0331
12
2.0188
12
2.0187
12
2.0388
12
2.0378
12
2.0352
11
2.0181
12
1.9991
2
2.9002
11
2.0327
12
2.0586
11
2.0035
3
2.0593
11
2.0591
10
2.0081
2
2.0532
1
B3LYPultrafine   2.0287
1
    2.0290
12
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
1.9920
12
1.9679
12
2.0355
12
2.0309
12
2.0309
12
2.0400
12
2.0375
12
2.0373
11
2.0210
12
  2.1170
6
2.0464
11
2.0603
11
  1.9650
2
    2.0559
1
mPW1PW91 1.8647
11
1.9926
10
1.9835
11
2.0202
12
2.0256
12
2.0117
12
2.0356
12
2.0325
12
2.0232
12
2.0247
12
  2.1116
6
2.0414
11
2.0551
11
  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 1.8840
11
2.0180
12
1.9991
11
2.0654
11
2.0493
12
2.0493
12
2.0648
11
2.0580
12
2.0487
12
2.0463
12
2.0120
2
2.1286
6
2.0446
12
2.0700
12
2.0204
1
2.1214
6
2.1217
6
  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
  2.0489
13
  2.0439
13
    2.0505
13
2.0489
13
2.0508
13
    2.0526
13
   
B97D3   2.0438
13
    2.0524
13
      2.0758
13
              2.0796
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
2.0189
12
1.9919
12
2.0582
12
2.0560
13
2.0457
12
2.0784
12
2.0575
13
2.0481
12
2.0510
12
1.9734
1
2.9282
11
2.0499
12
2.0821
11
2.0891
1
2.1013
11
2.1087
8
2.0944
1
2.0475
3
MP2=FULL 1.8586
11
2.0118
12
2.0061
11
2.0772
11
2.0320
12
2.0320
12
2.0491
12
2.0381
12
2.0483
11
2.0342
11
  2.1304
6
2.0682
9
2.0720
11
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         2.0311
12
  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   2.1085
9
    2.0789
10
    1.9454
2
2.0954
9
    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   2.0161
11
1.9985
11
2.0589
11
2.0284
12
    2.0333
12
                    2.0621
1
CISD   2.0345
10
2.0059
11
2.0714
10
2.0335
12
    2.0575
11
                    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   2.0391
7
2.0691
6
2.1343
6
2.0771
7
2.1213
6
2.1071
7
2.0787
7
2.0961
7
2.1208
6
  2.1418
6
2.0976
7
2.1169
7
  2.1485
6
2.1479
6
  2.0704
1
QCISD(T)         2.0783
7
    1.9439
2
      2.1450
6
2.1270
6
2.1464
6
  2.1528
6
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   2.0201
11
2.0024
11
2.0639
11
2.0353
12
2.0559
11
2.1069
9
2.0394
12
2.0998
7
2.1023
7
  2.1376
6
2.0539
12
2.1253
7
  2.1335
7
2.1447
6
  2.0656
1
CCSD         2.0752
7
    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
2.1171
7
2.1093
9
2.0896
1
2.1391
7
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 2.0979
12
2.0643
12
2.0345
12
2.0240
12
2.0677
12
2.0392
12
density functional B1B95 2.0593
2
2.0460
2
       
B3LYP 2.0968
12
2.0715
12
2.0512
12
2.0540
10
2.0691
12
2.0399
12
Moller Plesset perturbation MP2 2.1154
12
2.0840
12
2.0651
10
2.0457
12
2.0868
12
2.0776
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.