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Release 19April 2018
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for Li-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 1.9116
6
PM3 1.7498
6
PM6 1.9400
8
composite G2 1.7752
6
G3 1.7752
6
G3B3 1.7803
6
G3MP2 1.6756
1
G4 1.7632
10
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 Def2TZVPP 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
1.7132
14
1.7361
9
1.7237
8
1.7014
9
1.7386
8
1.7056
9
1.7017
9
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
1.6015
2
1.7016
5
  1.7312
9
1.7054
9
1.6641
2
1.7183
9
1.7211
8
1.6635
2
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
1.6272
2
1.7251
5
  1.7734
8
1.7538
8
  1.6516
4
1.6528
3
  1.6966
1
B1B95 1.6381
9
1.7002
9
1.7002
9
1.7282
6
1.7330
9
1.7367
9
1.6866
3
1.7057
7
1.7059
7
1.7246
9
1.6105
2
1.7113
5
  1.7267
7
1.7223
9
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
1.6240
4
1.7770
10
1.7210
14
1.7394
9
1.7358
8
1.7131
9
1.7511
8
1.7184
9
1.7138
9
1.6818
1
B3LYPultrafine   1.6262
3
    1.7305
9
1.6506
3
1.6537
3
1.6365
3
    1.6114
2
1.6509
3
  1.6569
3
1.6354
3
  1.6516
3
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
1.6134
2
1.7146
5
  1.7686
8
1.7429
8
  1.6403
4
1.6115
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
1.6090
2
1.7097
5
  1.7630
8
1.7367
8
  1.6861
6
1.6884
5
  1.6814
1
M06-2X 1.6084
5
1.6679
5
1.7330
10
1.7003
5
1.7663
9
1.6976
5
1.6965
5
1.6856
5
1.6856
5
1.6896
5
1.6036
2
1.7049
5
  1.7055
5
1.6848
5
  1.6966
5
1.6836
5
  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
1.6364
4
1.7231
5
1.7482
14
1.7557
9
1.7340
9
1.8264
3
1.7843
6
1.7689
6
1.8256
3
1.6957
1
PBEPBEultrafine   1.6425
3
    1.6473
4
1.6654
3
1.6684
3
1.6515
3
    1.6254
2
1.6637
3
  1.6718
3
1.6492
3
  1.6662
3
1.6501
3
  1.6957
1
PBE1PBE 1.6210
5
1.6722
5
1.6722
5
1.7070
5
1.7581
10
1.7036
5
1.7036
5
1.6912
5
1.6912
5
1.6947
5
1.6089
2
1.7081
5
  1.7119
5
1.6886
5
  1.7033
5
1.6874
5
  1.6806
1
HSEh1PBE 1.6214
5
1.7407
9
1.6724
5
1.7069
5
1.7736
9
1.7036
5
1.7756
9
1.6916
5
1.6916
5
1.6952
5
1.6096
2
1.7093
5
  1.7120
5
1.7559
9
  1.7036
5
1.6881
5
  1.6813
1
TPSSh 1.5563
2
1.6329
3
1.6329
3
1.6611
3
1.6941
10
1.6556
3
1.6940
10
1.6425
3
1.6174
2
1.6968
10
1.6148
2
1.6553
3
  1.6623
3
1.6846
10
1.6102
2
1.6551
3
1.6412
3
1.6104
2
1.6877
1
wB97X-D 1.5478
2
1.6038
2
1.6750
10
1.6306
2
1.6954
10
1.6310
2
1.6976
10
1.6215
2
1.6890
10
1.6276
2
1.6211
2
1.6983
10
  1.6976
10
1.6884
10
1.6162
2
1.6333
2
1.6883
10
1.6162
2
 
B97D3 1.5755
2
1.6850
10
1.6282
2
1.6519
2
1.7066
10
1.6515
2
1.7073
10
1.6389
2
1.6981
10
1.6437
2
1.7627
14
1.6391
2
  1.6575
2
1.6962
10
1.6324
2
1.6492
2
1.8108
9
1.6325
2
 
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 Def2TZVPP 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
1.6356
3
1.8131
10
1.7341
14
1.7743
9
1.7664
8
1.7613
8
1.7710
9
1.7472
9
1.7229
6
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
1.6347
2
1.7255
5
  1.7937
8
1.7314
9
1.7444
8
1.7403
7
1.7861
9
1.6991
6
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         1.7391
9
  1.6928
10
      1.6141
2
1.6534
3
  1.6644
3
1.6409
3
        1.6921
1
MP3=FULL   1.5985
2
1.5985
2
1.6315
2
1.6899
10
1.6239
2
1.6778
10
1.6049
2
1.6049
2
1.6126
2
1.6028
2
1.6517
3
  1.6609
3
1.6307
3
  1.6130
2
1.5950
2
  1.6827
1
MP4   1.8049
5
    1.7914
6
    1.5855
2
1.8276
5
    1.7334
1
  1.7276
1
1.7986
5
  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 1.5798
3
1.6362
3
1.6362
3
1.6678
3
1.7824
7
1.6598
3
1.6630
3
1.6440
3
1.6440
3
1.6539
3
1.6237
2
1.6561
3
  1.6662
3
1.6754
8
  1.6631
3
1.6476
3
  1.6860
1
B2PLYP=FULL 1.5798
3
1.6385
3
1.6361
3
1.6674
3
1.6588
3
1.6582
3
1.6557
3
1.6426
3
1.6426
3
1.6508
3
1.6200
2
1.6555
3
  1.6651
3
1.6423
3
  1.6548
3
1.6413
3
  1.6832
1
B2PLYP=FULLultrafine 1.5563
2
1.6149
2
1.6149
2
1.6404
2
1.6370
2
1.6370
2
1.6308
2
1.6212
2
1.6212
2
1.6278
2
1.6198
2
1.6233
2
  1.6435
2
1.6197
2
  1.6314
2
1.6166
2
   
Configuration interaction CID 1.5385
2
1.7260
8
1.7260
8
1.7811
8
1.7406
9
    1.7188
9
    1.6169
2
                1.6901
1
CISD 1.5447
2
1.7308
8
1.7308
8
1.7863
8
1.7433
9
    1.7440
8
    1.6187
2
                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 Def2TZVPP 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
1.6299
2
1.7231
5
  1.7779
8
1.7489
8
  1.7310
5
1.7092
5
  1.6970
1
QCISD(T)         1.7928
6
    1.6070
4
      1.7875
3
  1.8635
5
1.8325
5
  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
1.6233
2
1.7190
5
  1.7563
9
1.7469
8
  1.7713
8
1.7502
8
  1.6932
1
CCSD         1.7393
9
    1.5819
2
  1.6609
3
1.6255
2
1.6612
3
  1.7304
5
1.7051
5
1.6460
3
1.6737
3
1.6532
3
1.6480
3
1.6954
1
CCSD=FULL         1.6620
3
        1.6508
3
1.6141
2
1.6596
3
  1.6712
3
1.6392
3
1.6315
3
1.6432
3
1.6324
3
1.6224
3
1.6862
1
CCSD(T)         1.7188
6
1.6086
2
  1.5834
2
    1.7101
1
1.7869
3
  1.8061
7
1.7742
7
1.7985
6
1.8167
6
1.7960
6
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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
wB97X-D         1.6556
2
1.6401
2
1.5903
2
1.5944
2
1.6426
2
1.6379
2
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.