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Comparison of levels of theory for Li-N


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 1.7098
3
PM3 1.7239
3
PM6 1.8145
6
composite G2 1.7632
4
G3 1.7632
4
G3B3 1.7649
4
G4 1.8681
6
CBS-Q 1.7642
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.7062
4
1.7621
4
1.7621
4
1.7793
4
1.7952
5
1.7705
4
1.7578
4
1.7446
4
1.7446
4
1.7522
4
1.8625
5
1.7729
4
1.7416
4
1.7400
4
1.7618
4
1.7421
4
1.7405
4
density functional LSDA 1.7346
4
1.7613
4
1.7613
4
1.7727
4
1.7644
4
1.7644
4
1.7529
4
1.7374
4
1.7374
4
1.7473
4
1.7104
3
1.7667
4
1.7329
4
  1.7551
4
1.7327
4
 
SVWN   1.7613
4
    1.7361
3
1.7361
3
1.7529
4
1.7076
3
1.7076
3
1.7178
3
2.0768
2
1.7370
3
1.7030
3
  1.7241
3
1.7013
3
 
BLYP 1.7553
4
1.7840
4
1.7840
4
1.7954
4
1.9069
7
1.7898
4
1.7820
4
1.7657
4
1.7657
4
1.7734
4
1.7382
3
1.7921
4
1.7604
4
       
B1B95 1.7353
4
1.7683
4
1.7683
4
1.7832
4
1.7766
4
1.7766
4
1.7668
4
1.7221
3
1.7221
3
1.7591
4
1.7213
3
1.7801
4
1.7463
4
1.8334
1
1.7707
4
1.7157
3
1.8380
1
B3LYP 1.7353
4
1.7677
4
1.7677
4
1.7802
4
1.7742
4
1.7742
4
1.7652
4
1.7490
4
1.7490
4
1.7570
4
1.8721
5
1.7763
4
1.7447
4
1.7437
4
1.7677
4
1.7454
4
1.7443
4
B3LYPultrafine   1.7440
3
    1.7742
4
1.7483
3
1.7335
3
1.7214
3
    1.7221
3
1.7497
3
1.7167
3
  1.7373
3
1.8610
6
 
B3PW91 1.7376
4
1.7715
4
1.7715
4
1.7846
4
1.7774
4
1.7774
4
1.7680
4
1.7525
4
1.7525
4
1.7611
4
1.7241
3
1.7806
4
1.7484
4
       
mPW1PW91 1.7329
4
1.7672
4
1.7672
4
1.7811
4
1.7741
4
1.7741
4
1.7646
4
1.7484
4
1.7484
4
1.7574
4
1.7210
3
1.7772
4
1.7445
4
  1.7372
3
1.7151
3
 
M06-2X 1.6914
3
1.7353
3
1.9121
7
1.7419
3
1.7679
4
1.7413
3
1.7272
3
1.7167
3
1.7167
3
1.7232
3
1.7183
3
1.7427
3
1.7138
3
  1.7305
3
1.7131
3
 
PBEPBE 1.7542
4
1.7841
4
1.7841
4
1.7966
4
1.7789
7
1.7789
7
1.7812
4
1.7647
4
1.7647
4
1.7612
7
1.7371
6
1.7928
4
1.7594
4
1.8479
1
1.7838
4
1.7601
4
1.8532
1
PBEPBEultrafine   1.7585
3
    1.7621
3
1.7621
3
1.7476
3
1.7350
3
    1.7357
3
1.7642
3
1.7297
3
  1.7517
3
1.7285
3
 
PBE1PBE 1.7020
3
1.7423
3
1.7423
3
1.7499
3
1.8814
5
1.7470
3
1.7321
3
1.7200
3
1.7200
3
1.7288
3
1.7200
3
1.7489
3
1.7154
3
  1.7365
3
1.7144
3
 
HSEh1PBE 1.7032
3
1.7681
4
1.7437
3
1.7512
3
1.7749
4
1.7483
3
1.7652
4
1.7216
3
1.7216
3
1.7304
3
1.7215
3
1.7504
3
1.7453
4
  1.7381
3
1.7160
3
 
TPSSh   1.7495
3
1.7495
3
1.7554
3
1.8696
6
1.7529
3
1.8605
6
1.7274
3
  1.9764
3
1.7279
3
1.7554
3
1.8442
6
  1.7431
3
1.7215
3
 
wB97X-D     1.8660
10
  1.8716
10
  1.8655
10
  1.8578
10
  1.8615
10
1.8655
10
1.8538
10
    1.8536
10
 
B97D3   1.8650
10
    1.8711
10
      1.8705
10
            1.8543
10
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.7531
4
1.8149
4
1.8149
4
1.8382
4
1.9479
7
1.8171
4
1.8077
4
1.9221
7
1.7865
4
1.7990
4
1.8963
5
1.8252
4
1.7882
4
1.7858
4
1.8196
4
1.7921
4
1.7656
3
MP2=FULL 1.7525
4
1.8142
4
1.8142
4
1.8359
4
1.8011
7
1.8082
4
1.7743
4
1.7787
4
1.7787
4
1.7730
4
1.7511
3
1.8174
4
1.7720
4
1.7608
4
1.7547
3
1.9211
7
1.7580
4
MP3         1.7802
4
  1.8661
6
      1.7172
3
1.7589
3
1.7216
3
       
MP3=FULL         1.8672
6
  1.8401
6
      1.7144
3
1.7492
3
1.7074
3
       
MP4   1.8290
4
    1.8347
4
      1.8020
4
  1.7722
3
1.8350
3
1.7839
3
  1.8153
3
1.7843
3
 
MP4=FULL   1.8159
3
    1.8109
3
      1.7783
3
    1.8244
3
1.7639
3
  1.7621
6
1.7516
3
 
B2PLYP 1.7131
3
1.7652
3
1.7652
3
1.7747
3
1.7898
4
1.7677
3
1.7516
3
1.7400
3
1.7400
3
1.7488
3
1.7343
3
1.7714
3
1.8503
6
  1.7582
3
1.7378
3
 
B2PLYP=FULL 1.7129
3
1.7648
3
1.7648
3
1.7737
3
1.7645
3
1.7645
3
1.7410
3
1.7373
3
1.7373
3
1.7396
3
1.7331
3
1.7681
3
1.7314
3
  1.7459
3
1.7296
3
 
Configuration interaction CID   1.7853
4
1.7853
4
1.8054
4
1.7843
4
    1.7541
4
                 
CISD   1.7888
4
1.7888
4
1.8091
4
1.7868
4
    1.7566
4
                 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.7983
3
1.7983
3
1.8132
3
1.7798
3
1.7798
3
1.7648
3
1.7485
3
1.7485
3
1.7780
4
1.7406
3
1.7875
3
1.7664
4
  1.7731
3
1.7428
3
 
QCISD(T)         1.8031
4
          1.7419
3
1.8099
4
1.7726
4
  1.8036
4
1.7755
4
 
QCISD(T)=FULL         1.7716
3
  1.7229
3
        1.7787
3
1.7335
3
1.7185
3
1.7327
3
1.7232
3
1.7141
3
QCISD(TQ)         1.7644
3
            1.7697
3
1.7406
3
1.7382
3
1.7626
3
1.7416
3
 
QCISD(TQ)=FULL         1.7553
3
  1.7106
3
        1.7602
3
1.7252
3
1.7118
3
1.7229
3
1.7157
3
 
Coupled Cluster CCD   1.7733
3
1.7733
3
1.7861
3
1.7903
4
1.7903
4
1.7811
4
1.7595
4
1.7595
4
1.7711
4
1.7296
3
1.7974
4
1.7599
4
  1.7915
4
1.7629
4
 
CCSD         1.7938
4
          1.7323
3
1.7771
3
1.7378
3
1.7340
3
1.7655
3
1.7382
3
 
CCSD=FULL         1.7607
3
          1.7292
3
1.7674
3
1.7223
3
1.7076
3
1.7241
3
1.7126
3
 
CCSD(T)         1.8033
4
          1.7416
3
1.8110
4
1.7716
4
1.7688
4
1.7966
7
1.7746
4
1.7701
4
CCSD(T)=FULL         1.9110
4
          1.7383
3
1.7801
3
1.7323
3
1.7431
4
1.7330
3
1.7222
3
1.7401
4
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 1.8278
4
1.7982
4
1.7326
4
1.7269
4
1.7899
4
1.7796
4
density functional B3LYP 1.8359
4
1.8136
4
1.7541
4
1.7490
4
1.7874
4
1.7852
4
PBEPBE 1.9783
1
1.9435
1
1.8675
1
1.8482
1
1.9106
1
1.9152
1
Moller Plesset perturbation MP2 1.8834
4
1.8419
4
1.7853
4
1.7679
4
1.8470
4
1.8364
4
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.