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Comparison of levels of theory for Al-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 1.5092
2
PM3 1.6571
2
PM6 1.6380
4
composite G2 1.7806
2
G3 1.7806
2
G3B3 1.7425
2
G3MP2 1.8317
1
G4 1.7364
4
CBS-Q 1.7814
2

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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 1.6957
2
1.8249
2
1.7813
2
1.8561
2
1.7679
4
1.7806
2
1.7915
2
1.7772
2
1.7772
2
1.7689
2
1.8243
1
1.7717
4
1.7936
4
1.8078
2
1.7810
2
1.7742
2
1.8200
2
1.7829
2
1.7754
2
1.8350
1
1.8219
1
1.8574
1
1.8238
1
ROHF 1.7663
1
1.8581
1
    1.7855
3
1.8275
1
1.8390
1
  1.8234
1
1.8151
1
      1.8529
1
1.8258
1
        1.8293
1
1.8179
1
1.8511
1
1.8198
1
density functional LSDA 1.6746
2
1.7534
2
1.7334
2
1.7759
2
1.7225
2
1.7225
2
1.7267
2
1.7193
2
1.7193
2
1.7093
2
      1.7371
2
1.7167
2
  1.7412
2
1.6615
1
  1.7722
1
1.7630
1
1.7908
1
1.7655
1
BLYP 1.6990
2
1.7927
2
1.7597
2
1.8059
2
1.8406
4
1.7515
2
1.7571
2
1.7493
2
1.7493
2
1.7380
2
      1.7657
2
1.7470
2
        1.8044
1
1.7963
1
1.8231
1
1.7986
1
B1B95 1.6809
2
  1.7481
2
1.7981
2
1.7380
2
1.7381
2
1.7433
2
1.7352
2
1.7352
2
1.7260
2
      1.7561
2
1.7356
2
1.6682
1
1.7617
2
1.6755
1
1.6687
1
1.7966
1
1.7875
1
1.8174
1
1.7898
1
B3LYP 1.6889
2
1.7863
2
1.7515
2
1.8012
2
1.7425
2
1.7425
2
1.7487
2
1.7404
2
1.7404
2
1.7298
2
  1.7457
4
1.7447
4
1.7590
2
1.7396
2
1.6742
1
1.7651
2
1.7404
2
1.7337
2
1.7981
1
1.7895
1
1.8182
1
1.7917
1
B3LYPultrafine         1.6831
1
                        1.7452
4
         
B3PW91 1.6849
2
1.7855
2
1.7504
2
1.7986
2
1.7395
2
1.7395
2
1.7441
2
1.7365
2
1.7365
2
1.7270
2
      1.7567
2
1.7357
2
        1.7967
1
1.7868
1
1.8172
1
1.7893
1
mPW1PW91 1.6827
2
1.7847
2
1.7493
2
1.7984
2
1.7384
2
1.7384
2
1.7432
2
1.7354
2
1.7354
2
1.7262
2
      1.7562
2
1.7350
2
        1.7966
1
1.7864
1
1.8175
1
1.7890
1
M06-2X     1.7454
4
  1.7378
4
                            1.8003
1
1.7955
1
1.8208
1
1.7985
1
PBEPBE 1.6913
2
1.7901
2
1.7565
2
1.8003
2
1.7455
2
1.7455
2
1.7500
2
1.7423
2
1.7423
2
1.7328
2
    1.8280
4
1.7609
2
1.7410
2
1.6770
1
1.7038
1
1.6834
1
1.6775
1
1.7997
1
1.7900
1
1.8185
1
1.7920
1
PBEPBEultrafine         1.8035
1
                                   
PBE1PBE         1.7374
4
                                   
HSEh1PBE   1.7635
3
    1.7575
2
  1.7221
3
              1.7127
3
        1.7976
1
1.7872
1
1.8185
1
1.7893
1
TPSSh         1.7563
4
  1.7607
4
    1.7420
4
        1.7538
4
               
wB97X-D     1.7531
4
  1.7459
4
  1.7520
4
  1.7446
4
    1.7500
4
  1.7520
4
1.7448
4
    1.7463
4
         
B97D3   1.8795
4
    1.8399
4
  1.8440
4
  1.8380
4
  1.7810
4
      1.8350
4
    1.8612
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 cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1.6684
2
1.7845
2
1.7430
2
1.8061
2
1.7577
4
1.7344
2
1.7407
2
1.7450
4
1.7279
2
1.7230
2
  1.7416
3
1.7086
4
1.7549
2
1.7308
2
1.8144
1
1.7660
2
1.6423
1
1.8163
1
1.8303
1
1.8143
1
1.8500
1
1.8159
1
MP2=FULL 1.6689
2
1.7849
2
1.7428
2
1.8066
2
1.7336
2
1.7336
2
1.7396
2
1.7269
2
1.7269
2
1.7163
2
      1.7541
2
1.7256
2
1.7855
1
1.7639
2
1.6345
1
  1.8282
1
1.8076
1
1.8500
1
1.8115
1
ROMP2                                       1.8299
1
1.8177
1
1.8500
1
1.8196
1
MP3         1.7521
2
  1.7444
4
                        1.8320
1
1.8149
1
1.8528
1
1.8164
1
MP3=FULL         1.7438
4
  1.7486
4
                               
MP4 1.7618
1
1.7888
2
    1.7406
2
      1.7322
2
1.8178
1
        1.7541
3
        1.8351
1
1.8169
1
1.8553
1
1.8177
1
B2PLYP         1.7338
4
  1.8109
1
  1.8003
1
          1.7375
4
        1.8028
1
1.7911
1
1.8233
1
1.8043
1
B2PLYP=FULL   1.8538
1
    1.8131
1
  1.8186
1
                               
Configuration interaction CID 1.7574
1
1.8033
2
1.7590
2
1.8303
2
1.7568
2
  1.8374
1
1.7493
2
1.8199
1
1.8143
1
      1.8541
1
1.8214
1
               
CISD 1.7535
1
1.8756
1
1.8266
1
1.9044
1
1.7535
2
  1.8247
1
1.7464
2
1.8166
1
1.8109
1
      1.8510
1
1.8181
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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD 1.7541
1
1.8206
2
1.7833
2
1.8385
2
1.7688
2
1.7688
2
1.7734
2
1.7603
2
1.7603
2
1.7515
2
      1.7906
2
1.7560
2
        1.8235
1
1.8031
1
1.8437
1
1.8044
1
QCISD(T) 1.7563
1
      1.7801
2
      1.8122
1
1.8061
1
      1.8029
2
1.7660
2
  1.7574
1
1.7187
1
  1.8265
1
1.8046
1
1.8461
1
1.8061
1
Coupled Cluster CCD 1.7575
1
1.8049
2
1.7604
2
1.8310
2
1.7584
2
1.7584
2
1.7654
2
1.7502
2
1.7502
2
1.7458
2
      1.7830
2
1.7537
2
  1.7226
1
1.6869
1
  1.8323
1
1.8153
1
1.8530
1
1.8169
1
CCSD         1.7548
2
      1.8098
1
1.8038
1
      1.8447
1
1.8106
1
        1.8223
1
1.8033
1
1.8427
1
1.8048
1
CCSD(T) 1.7541
1
      1.7579
2
      1.8106
1
1.8046
1
      1.7797
2
1.7478
2
1.6764
1
1.8591
1
1.7500
2
  1.8246
1
1.8033
1
1.8442
1
1.8047
1
CCSD(T)=FULL         1.8191
1
                1.8455
1
1.8060
1
1.6577
1
1.8578
1
1.8050
1
  1.8243
1
1.7975
1
1.8451
1
1.8012
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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ 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         1.8644
2
1.7895
2
1.8632
2
1.7926
2
1.8554
2
1.8442
2
density functional B1B95         1.8743
1
1.8114
1
       
B3LYP         1.8030
2
1.7537
2
1.8049
2
1.7547
2
1.7928
2
1.7841
2
Moller Plesset perturbation MP2         1.8062
2
1.7407
2
1.8034
2
1.7392
2
1.8011
2
1.7923
2
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.