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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 1.7096
6
PM3 1.7236
6
PM6 1.7456
9
composite G2 1.7643
7
G3 1.7643
7
G3B3 1.7675
7
G4 1.8331
9
CBS-Q 1.7650
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.6968
7
1.7523
7
1.7523
7
1.7666
7
1.7764
8
1.7595
7
1.7452
7
1.7337
7
1.7337
7
1.7409
7
  1.8071
8
1.8435
10
1.7617
7
1.7305
7
1.7400
4
1.7496
7
1.7304
7
1.7405
4
density functional LSDA 1.7199
7
1.7498
7
1.7498
7
1.7586
7
1.7524
7
1.7524
7
1.7385
7
1.7247
7
1.7247
7
1.7346
7
  1.7104
6
  1.7538
7
1.7200
7
  1.7417
7
1.7193
7
 
BLYP 1.7408
7
1.7732
7
1.7732
7
1.7821
7
1.8638
10
1.7784
7
1.7678
7
1.7530
7
1.7530
7
1.7616
7
  1.7382
6
  1.7804
7
1.7477
7
       
B1B95 1.7220
7
1.7577
7
1.7577
7
1.7700
7
1.7650
7
1.7650
7
1.7531
7
1.7220
6
1.7220
6
1.7468
7
  1.7215
6
  1.7684
7
1.7463
4
1.8334
1
1.7574
7
1.7157
6
1.8380
1
B3LYP 1.7225
7
1.7575
7
1.7575
7
1.7675
7
1.7630
7
1.7630
7
1.7514
7
1.7371
7
1.7371
7
1.7453
7
  1.8157
8
1.8459
10
1.7648
7
1.7326
7
1.7437
4
1.7546
7
1.7325
7
1.7443
4
B3LYPultrafine   1.7440
6
    1.7630
7
1.7481
6
1.7333
6
1.7214
6
      1.7218
6
  1.7496
6
1.7166
6
  1.7372
6
1.8125
9
 
B3PW91 1.7242
7
1.7607
7
1.7607
7
1.7712
7
1.7656
7
1.7656
7
1.7543
7
1.7404
7
1.7404
7
1.7491
7
  1.7242
6
  1.7685
7
1.7360
7
       
mPW1PW91 1.7199
7
1.7565
7
1.7565
7
1.7678
7
1.7625
7
1.7625
7
1.7509
7
1.7365
7
1.7365
7
1.7455
7
  1.7210
6
  1.7652
7
1.7323
7
  1.7371
6
1.7151
6
 
M06-2X 1.6915
6
1.7353
6
1.8523
10
1.7420
6
1.7564
7
1.7412
6
1.7272
6
1.7166
6
1.7166
6
1.7230
6
  1.7185
6
  1.7426
6
1.7138
6
  1.7305
6
1.7129
6
 
PBEPBE 1.7392
7
1.7728
7
1.7728
7
1.7827
7
1.7792
7
1.7792
7
1.7668
7
1.7520
7
1.7520
7
1.7612
7
  1.7375
6
1.8440
10
1.7805
7
1.7467
7
1.8479
1
1.7699
7
1.7465
7
1.8532
1
PBEPBEultrafine   1.7582
6
    1.7636
6
1.7636
6
1.7476
6
1.7350
6
      1.7375
6
  1.7642
6
1.7298
6
  1.7516
6
1.7285
6
 
PBE1PBE 1.7021
6
1.7422
6
1.7422
6
1.7500
6
1.8309
8
1.7469
6
1.7320
6
1.7199
6
1.7199
6
1.7288
6
  1.7202
6
  1.7488
6
1.7154
6
  1.7364
6
1.7144
6
 
HSEh1PBE 1.7033
6
1.7575
7
1.7435
6
1.7513
6
1.7634
7
1.7482
6
1.7516
7
1.7214
6
1.7214
6
1.7301
6
  1.7216
6
  1.7503
6
1.7331
7
  1.7380
6
1.7159
6
 
TPSSh   1.7495
6
1.7495
6
1.7551
6
1.8307
9
1.7529
6
1.8199
9
1.7274
6
  1.9764
3
  1.7279
6
  1.7553
6
1.8036
9
  1.7430
6
1.7215
6
 
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
  1.8668
10
  1.8705
10
  1.8559
10
      1.8546
10
    1.8964
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.7443
7
1.8092
7
1.8092
7
1.8295
7
1.9042
10
1.8107
7
1.7974
7
1.8763
10
1.7791
7
1.7909
7
  1.8528
8
1.8634
10
1.8178
7
1.7798
7
1.7858
4
1.8098
7
1.7829
7
1.7656
3
MP2=FULL 1.7437
7
1.8085
7
1.8085
7
1.8271
7
1.8009
7
1.8013
7
1.7615
7
1.7707
7
1.7707
7
1.7626
7
  1.7632
6
  1.8091
7
1.7629
7
1.7608
4
1.7547
6
1.8673
10
1.7580
4
MP3         1.7680
7
  1.8234
9
        1.7171
6
  1.7589
6
1.7217
6
       
MP3=FULL         1.8256
9
  1.7937
9
        1.7143
6
  1.7495
6
1.7074
6
       
MP4   1.8266
7
    1.8340
7
      1.8011
7
    1.8036
6
  1.8378
6
1.7866
6
  1.8184
6
1.7865
6
 
MP4=FULL   1.8191
6
    1.8165
6
      1.7840
6
        1.8280
6
1.7649
6
  1.7621
6
1.7515
6
 
B2PLYP 1.7132
6
1.7652
6
1.7652
6
1.7746
6
1.7813
7
1.7692
6
1.7518
6
1.7400
6
1.7400
6
1.7488
6
  1.7362
6
  1.7715
6
1.8124
9
  1.7582
6
1.7373
6
 
B2PLYP=FULL 1.7130
6
1.7649
6
1.7649
6
1.7738
6
1.7660
6
1.7660
6
1.7409
6
1.7373
6
1.7373
6
1.7396
6
  1.7351
6
  1.7680
6
1.7315
6
  1.7460
6
1.7289
6
 
Configuration interaction CID   1.7767
7
1.7767
7
1.7935
7
1.7737
7
    1.7435
7
                     
CISD   1.7798
7
1.7798
7
1.7969
7
1.7758
7
    1.7460
7
                     
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
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
  1.7404
6
  1.7875
3
1.7664
4
  1.7731
3
1.7428
3
 
QCISD(T)         1.8031
4
            1.7418
6
  1.8099
4
1.7628
7
  1.8036
4
1.7755
4
 
QCISD(T)=FULL         1.7716
3
  1.7229
3
            1.7787
3
1.7335
6
1.7185
3
1.7327
3
1.7232
3
1.7141
3
QCISD(TQ)         1.7644
3
                1.7697
3
1.7403
6
1.7382
3
1.7626
3
1.7416
3
 
QCISD(TQ)=FULL         1.7553
3
  1.7106
3
            1.7602
3
1.7253
6
1.7118
3
1.7229
3
1.7157
3
 
Coupled Cluster CCD   1.7733
6
1.7733
6
1.7864
6
1.7803
7
1.7803
7
1.7690
7
1.7498
7
1.7498
7
1.7608
7
  1.7296
6
  1.7875
7
1.7493
7
  1.7795
7
1.7514
7
 
CCSD         1.7854
7
            1.7343
6
  1.7770
6
1.7378
6
1.7340
3
1.7655
6
1.7383
6
 
CCSD=FULL         1.7626
6
            1.7312
6
  1.7674
6
1.7223
6
1.7076
3
1.7241
6
1.7126
6
 
CCSD(T)         1.8015
7
            1.7577
6
  1.8064
7
1.7617
7
1.7688
4
1.7966
7
1.7637
7
1.7701
4
CCSD(T)=FULL         1.8579
7
            1.7536
6
  1.7848
6
1.7322
6
1.7431
4
1.7361
6
1.7222
6
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1.8080
7
1.7810
7
1.7203
7
1.7160
7
1.7756
7
1.7641
7
density functional B3LYP         1.8171
7
1.7968
7
1.7404
7
1.7371
7
1.7732
7
1.7700
7
PBEPBE         1.9783
1
1.9435
1
1.8675
1
1.8482
1
1.9106
1
1.9152
1
Moller Plesset perturbation MP2         1.8681
7
1.8274
7
1.7751
7
1.7592
7
1.8358
7
1.8240
7
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.