National Institute of Standards and Technology
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-Li


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 1.9921
4
PM3 1.7219
4
PM6 1.9400
8
composite G2 1.7752
6
G3 1.7752
6
G3B3 1.7803
6
G3MP2 1.6756
1
G4 1.7990
8
CBS-Q 1.7817
6

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 1.6076
9
1.6761
9
1.6761
9
1.7281
9
1.7403
10
1.7168
9
1.7137
9
1.7006
9
1.7112
9
1.7054
9
1.5905
4
1.7545
10
1.7361
9
1.7237
8
1.7014
9
1.7386
8
1.7056
9
1.7325
7
1.6754
1
ROHF 1.4242
1
1.6769
4
1.6769
4
1.7203
4
1.7117
4
1.7117
4
1.7074
4
1.6960
4
1.6960
4
1.5724
1
  1.7624
3
1.7196
4
1.6922
4
1.6878
4
1.7104
4
1.6931
4
1.6897
4
1.6738
1
density functional LSDA 1.5918
9
1.6893
9
1.6893
9
1.7307
9
1.7201
9
1.7201
9
1.7238
9
1.7081
9
1.7082
9
1.7117
9
  1.7624
3
1.7312
9
1.7054
9
1.6641
2
1.7183
9
1.7613
6
1.6635
2
1.6706
1
SVWN   1.7307
7
    1.7210
8
1.7426
3
1.7634
9
1.7321
3
1.7321
3
1.7347
3
  1.7612
8
1.7546
3
1.7293
3
  1.7410
3
1.7278
3
  1.6706
1
BLYP 1.6330
9
1.7134
9
1.7134
9
1.7535
9
1.7079
8
1.7441
9
1.7454
9
1.7249
9
1.7362
9
1.7367
9
  1.7874
3
1.7734
8
1.7538
8
  1.6648
2
1.7063
1
  1.6966
1
B1B95 1.6381
9
1.7002
9
1.7002
9
1.7282
6
1.7636
7
1.7367
9
1.6866
3
1.7057
7
1.7059
7
1.7246
9
  1.7750
3
1.7267
7
1.7542
7
1.6748
2
1.7816
6
1.6180
3
1.6076
1
1.6840
1
B3LYP 1.6365
9
1.6845
9
1.6845
9
1.7279
9
1.7196
9
1.7196
9
1.7279
9
1.7088
9
1.7385
8
1.7118
9
1.6367
2
1.7770
10
1.7394
9
1.7358
8
1.7434
7
1.7511
8
1.7184
9
1.7442
7
1.6818
1
B3LYPultrafine   1.6751
1
    1.7601
7
1.6979
1
1.7078
1
1.6847
1
      1.7181
1
1.7042
1
1.6848
1
  1.7074
1
1.7592
10
  1.6818
1
B3PW91 1.6653
8
1.6923
9
1.6923
9
1.7378
9
1.7284
9
1.7283
9
1.7335
9
1.7168
9
1.7470
8
1.7195
9
  1.7779
3
1.7686
8
1.7429
8
  1.6545
2
    1.6856
1
mPW1PW91 1.6597
8
1.6868
9
1.7201
8
1.7445
9
1.7237
9
1.7236
9
1.7281
9
1.7113
9
1.7224
9
1.7244
9
  1.7723
3
1.7630
8
1.7367
8
  1.7182
4
1.7424
3
  1.6814
1
M06-2X 1.6570
3
1.7170
3
1.7037
8
1.7563
3
1.7663
9
1.7505
3
1.7495
3
1.7396
3
1.7396
3
1.7411
3
  1.7669
3
1.7597
3
1.7380
3
  1.7510
3
1.7367
3
  1.6786
1
PBEPBE 1.6547
8
1.7144
9
1.7353
8
1.7772
8
1.7461
9
1.7460
9
1.7546
9
1.7359
9
1.7362
9
1.7378
9
1.6473
2
1.7853
3
1.7557
9
1.7340
9
1.8264
3
1.8575
4
1.7689
6
1.8256
3
1.6957
1
PBEPBEultrafine   1.6919
1
    1.6527
2
1.7123
1
1.7231
1
1.7002
1
      1.7319
1
1.7193
1
1.6986
1
  1.7221
1
1.7040
1
  1.6957
1
PBE1PBE 1.6693
3
1.7208
3
1.7208
3
1.7617
3
1.7581
10
1.7558
3
1.7567
3
1.7449
3
1.7449
3
1.7464
3
  1.7705
3
1.7654
3
1.7418
3
  1.7575
3
1.7407
3
  1.6806
1
HSEh1PBE 1.6695
3
1.7407
9
1.7210
3
1.7616
3
1.7736
9
1.7557
3
1.7756
9
1.7452
3
1.7452
3
1.7468
3
  1.7716
3
1.7654
3
1.7559
9
  1.7577
3
1.7415
3
  1.6813
1
TPSSh   1.6845
1
1.6845
1
1.7231
1
1.6941
10
1.7052
1
1.6940
10
1.6926
1
  1.6968
10
  1.7234
1
1.7133
1
1.6846
10
  1.7118
1
1.6955
1
  1.6877
1
wB97X-D     1.6750
10
  1.6954
10
  1.6976
10
  1.6890
10
    1.6983
10
1.6976
10
1.6884
10
    1.6883
10
   
B97D3   1.6861
10
    1.7048
10
      1.6965
10
              1.6940
10
   
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 1.6671
7
1.7186
9
1.7186
9
1.7691
9
1.7162
10
1.7527
9
1.7591
9
1.7041
10
1.7448
9
1.7423
9
1.6135
1
1.8131
10
1.7743
9
1.7664
8
1.8007
6
1.7710
9
1.7754
7
1.7621
4
1.7002
1
MP2=FULL 1.6680
7
1.7182
9
1.7561
8
1.8045
8
1.7557
9
1.7479
9
1.7326
9
1.7276
9
1.7600
8
1.7633
8
  1.7848
3
1.7937
8
1.7314
9
1.7829
6
1.7403
7
1.8316
7
1.7393
4
1.6909
1
ROMP2 1.6587
3
1.7424
4
1.7424
4
1.7796
4
1.7622
4
1.7622
4
1.7644
4
1.7461
4
1.7461
4
1.7500
4
  1.7859
3
1.7745
4
1.7424
4
1.6785
1
1.7690
4
1.6974
1
1.6907
1
1.6997
1
MP3         1.7705
7
  1.6928
10
        1.7247
1
1.7195
1
1.6955
1
        1.6921
1
MP3=FULL         1.6899
10
  1.6778
10
        1.7233
1
1.7182
1
1.6856
1
        1.6827
1
MP4 1.6257
2
1.7742
7
    1.7636
8
    1.5855
2
1.8276
5
    1.7334
1
1.7276
1
1.7573
7
  1.7381
1
1.7141
1
  1.7009
1
MP4=FULL   1.6937
1
    1.7158
1
      1.6926
1
      1.7262
1
1.6937
1
  1.6921
1
1.6937
1
  1.6912
1
B2PLYP 1.6276
1
1.6783
1
1.6783
1
1.7218
1
1.7824
7
1.7023
1
1.7122
1
1.6863
1
1.6863
1
1.6985
1
  1.7203
1
1.7091
1
1.6754
8
  1.7137
1
1.6960
1
  1.6860
1
B2PLYP=FULL 1.6277
1
1.6852
1
1.6782
1
1.7216
1
1.7027
1
1.7010
1
1.7058
1
1.6849
1
1.6849
1
1.6970
1
  1.7199
1
1.7086
1
1.6866
1
  1.7018
1
1.6901
1
  1.6832
1
Configuration interaction CID 1.5385
2
1.7260
8
1.7260
8
1.7811
8
1.7406
9
    1.7188
9
                    1.6901
1
CISD 1.5447
2
1.7308
8
1.7308
8
1.7863
8
1.7433
9
    1.7440
8
                    1.6918
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 1.5564
2
1.7135
8
1.7557
7
1.8144
7
1.7565
8
1.7931
7
1.7617
8
1.7335
8
1.7468
8
1.7792
7
  1.7848
3
1.7779
8
1.7489
8
  1.7836
3
1.7615
3
  1.6970
1
QCISD(T)         1.7573
8
    1.6070
4
      1.7875
3
1.8051
7
1.7759
7
  1.8572
5
1.8357
5
  1.7002
1
QCISD(T)=FULL         1.7161
1
  1.7017
1
          1.7268
1
1.6931
1
1.6848
1
1.6911
1
1.6923
1
1.6818
1
1.6906
1
QCISD(TQ)         1.7187
1
  1.7289
1
          1.7264
1
1.7021
1
1.7000
1
1.7346
1
1.7113
1
1.7047
1
 
QCISD(TQ)=FULL         1.7138
1
  1.7003
1
          1.7250
1
1.6918
1
1.6834
1
1.6893
1
1.6905
1
1.6802
1
 
Coupled Cluster CCD 1.5424
2
1.7295
8
1.7295
8
1.7849
8
1.7443
9
1.7666
8
1.7697
8
1.7144
9
1.7450
8
1.7548
8
  1.7818
3
1.7563
9
1.7469
8
  1.8141
6
1.7922
6
  1.6932
1
CCSD         1.7393
9
    1.5819
2
  1.7115
1
  1.7291
1
1.7841
3
1.7583
3
1.6958
1
1.7299
1
1.7066
1
1.7000
1
1.6954
1
CCSD=FULL         1.7127
1
        1.7069
1
  1.7277
1
1.7226
1
1.6888
1
1.6797
1
1.6859
1
1.6863
1
1.6761
1
1.6862
1
CCSD(T)         1.7015
8
1.6086
2
  1.6070
4
    1.7101
1
1.7869
3
1.7732
9
1.7428
9
1.7985
6
1.8167
6
1.7558
8
1.8275
5
1.6994
1
CCSD(T)=FULL         1.7390
5
            1.7856
3
1.7849
3
1.7490
4
1.7789
6
1.7332
3
1.7399
3
1.7998
5
1.6899
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 1.8245
9
1.7818
9
1.6948
9
1.6848
9
1.7499
9
1.7409
9
density functional B1B95 1.6497
2
1.7156
2
       
B3LYP 1.8269
9
1.7975
9
1.7227
9
1.7154
9
1.7612
9
1.7596
9
Moller Plesset perturbation MP2 1.8653
9
1.8228
9
1.7423
9
1.7265
9
1.7945
9
1.7873
9
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.