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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-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 2.1025
5
PM3 1.7827
5
PM6 1.9400
8
composite G2 1.8268
7
G3 1.8268
7
G3B3 1.8297
7
G3MP2 1.6756
1
G4 1.7990
8
CBS-Q 1.8359
7

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 1.6492
10
1.7184
10
1.7183
10
1.7743
10
1.7403
10
1.7588
10
1.7536
10
1.7422
10
1.7518
10
1.7442
10
1.5905
4
1.7545
10
1.7792
10
1.7642
9
1.7384
10
1.7774
9
1.7429
10
1.7747
8
1.6754
1
ROHF 1.6930
3
1.7531
6
1.7531
6
1.8076
6
1.7891
6
1.7891
6
1.7800
6
1.7731
6
1.7731
6
1.8039
3
  1.7624
3
1.8001
6
1.7656
6
1.7586
6
1.7795
6
1.7631
6
1.7585
6
1.6738
1
density functional LSDA 1.6373
10
1.7283
10
1.7283
10
1.7729
10
1.7590
10
1.7590
10
1.7613
10
1.7460
10
1.7461
10
1.7481
10
  1.7624
3
1.7726
10
1.7419
10
1.7912
3
1.7527
10
1.8034
7
1.7901
3
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 1.6770
10
1.7532
10
1.7532
10
1.7971
10
1.7079
8
1.7842
10
1.7856
10
1.7657
10
1.7759
10
1.7747
10
  1.7874
3
1.8185
9
1.7943
9
  1.6648
2
1.7063
1
  1.6966
1
B1B95 1.6805
10
1.7420
10
1.7002
9
1.7958
7
1.7636
7
1.7367
9
1.6866
3
1.7057
7
1.7059
7
1.7644
10
  1.7750
3
1.7840
8
1.7999
8
1.8174
3
1.7816
6
1.6180
3
1.6076
1
1.6840
1
B3LYP 1.6777
10
1.7254
10
1.7254
10
1.7724
10
1.7603
10
1.7602
10
1.7671
10
1.7491
10
1.7800
9
1.7502
10
1.6367
2
1.7770
10
1.7815
10
1.7755
9
1.7847
8
1.7893
9
1.7549
10
1.7852
8
1.6818
1
B3LYPultrafine   1.6751
1
    1.8059
8
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 1.7094
9
1.7352
10
1.7352
10
1.7846
10
1.7712
10
1.7712
10
1.7748
10
1.7590
10
1.7906
9
1.7596
10
  1.7779
3
1.8156
9
1.7844
9
  1.6545
2
    1.6856
1
mPW1PW91 1.7033
9
1.7290
10
1.7633
9
1.7892
10
1.7656
10
1.7655
10
1.7684
10
1.7527
10
1.7627
10
1.7627
10
  1.7723
3
1.8090
9
1.7774
9
  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 1.7013
9
1.7546
10
1.7776
9
1.8234
9
1.7863
10
1.7862
10
1.7938
10
1.7756
10
1.7758
10
1.7757
10
1.6473
2
1.7853
3
1.7983
10
1.7722
10
1.8934
4
1.8575
4
1.7689
6
1.8928
4
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
      1.6890
10
        1.6884
10
    1.6883
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 1.7108
8
1.7572
10
1.7572
10
1.8134
10
1.7162
10
1.7930
10
1.7973
10
1.7041
10
1.7826
10
1.7794
10
1.6135
1
1.8131
10
1.8157
10
1.8048
9
1.8428
7
1.8058
10
1.8168
8
1.7621
4
1.7002
1
MP2=FULL 1.7116
8
1.7568
10
1.7948
9
1.8498
9
1.7952
10
1.7882
10
1.7721
10
1.7663
10
1.7993
9
1.8014
9
  1.7848
3
1.8374
9
1.7676
10
1.8242
7
1.7403
7
1.8316
7
1.7393
4
1.6909
1
ROMP2 1.7272
5
1.7999
6
1.7999
6
1.8538
6
1.8288
6
1.8288
6
1.8296
6
1.8095
6
1.8095
6
1.8122
6
  1.7859
3
1.8429
6
1.8073
6
1.8449
3
1.8309
6
1.8576
3
1.8488
3
1.6997
1
MP3         1.8187
8
  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
1.8152
8
    1.8074
9
    1.5855
2
1.8768
6
    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
1.7678
9
1.7678
9
1.8291
9
1.7821
10
    1.7590
10
                    1.6901
1
CISD 1.5447
2
1.7723
9
1.7723
9
1.8340
9
1.7848
10
    1.7861
9
                    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
1.7569
9
1.7993
8
1.8647
8
1.8014
9
1.8391
8
1.8046
9
1.7770
9
1.7888
9
1.8211
8
  1.7848
3
1.8239
9
1.7894
9
  1.7836
3
1.7615
3
  1.6970
1
QCISD(T)         1.8022
9
    1.6070
4
      1.7875
3
1.8536
8
1.8183
8
  1.9022
6
1.8818
6
  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
1.7709
9
1.7709
9
1.8326
9
1.7857
10
1.8100
9
1.8112
9
1.7552
10
1.7870
9
1.7945
9
  1.7818
3
1.7996
10
1.7873
9
  1.8579
7
1.8369
7
  1.6932
1
CCSD         1.7814
10
    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
1.8151
10
1.7801
10
1.8415
7
1.8611
7
1.7954
9
1.8275
5
1.6994
1
CCSD(T)=FULL         1.7390
5
            1.7856
3
1.7849
3
1.7490
4
1.8209
7
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 1.8743
10
1.8288
10
1.7420
10
1.7266
10
1.7976
10
1.7895
10
density functional B1B95 1.6497
2
1.7156
2
       
B3LYP 1.8769
10
1.8448
10
1.7711
10
1.7593
10
1.8063
10
1.8047
10
Moller Plesset perturbation MP2 1.9128
10
1.8677
10
1.7872
10
1.7676
10
1.8403
10
1.8336
10
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.