National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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III.G.1.a.

Comparison of levels of theory for N-Cl


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 1.6335
5
PM3 1.6158
5
PM6 1.6912
10
composite G2 1.6856
7
G3 1.7132
8
G3B3 1.7789
8
G4 1.7421
10
CBS-Q 1.7171
8

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-pV(D+d)Z cc-pV(T+d)Z
hartree fock HF 1.8373
7
1.9026
8
1.8091
8
1.8982
8
1.7390
9
1.7132
8
1.6727
6
1.7248
8
1.7234
7
1.7015
7
1.8296
2
1.7365
10
1.7319
8
1.7072
8
1.6817
4
1.7264
8
1.7066
8
1.5432
2
1.6577
1
1.7595
5
ROHF 1.6605
1
1.6191
1
1.5040
1
1.6015
1
1.4880
1
1.4880
1
1.4883
1
1.4839
1
1.4839
1
1.4786
1
    1.4935
1
1.4810
1
1.4761
1
1.4978
1
1.4815
1
1.4762
1
1.6577
1
1.6389
1
density functional LSDA 1.8627
7
1.8291
7
1.7956
7
1.8668
7
1.7569
7
1.7569
7
1.7515
7
1.7659
7
1.7659
7
1.7354
7
    1.7659
7
1.7398
7
1.4924
1
1.7550
7
1.6680
5
1.4923
1
1.6136
1
1.5901
1
SVWN   1.8794
9
    1.7609
7
  1.7376
9
        1.7473
10
               
BLYP 1.9096
7
1.9371
8
1.8644
8
1.9297
8
1.7813
10
1.8278
8
1.8229
8
1.8393
8
1.8409
7
1.8085
7
    1.8349
8
1.8126
8
  2.0191
2
    1.6652
1
1.6421
1
B1B95 1.8531
7
1.8139
8
1.7851
8
1.8585
8
1.7498
8
1.7518
8
1.7475
8
1.7607
8
1.7609
7
1.7357
7
    1.7632
8
1.7377
8
1.5307
2
1.7524
8
1.7737
6
1.5297
2
1.6260
1
1.6066
1
B3LYP 1.8709
7
1.8942
8
1.8137
8
1.8837
8
1.7790
8
1.7789
8
1.7743
8
1.7889
8
1.7063
5
1.7625
8
1.9399
2
1.7777
10
1.7894
8
1.7661
8
1.6156
3
1.7796
8
1.7632
8
1.5416
2
  1.8442
5
B3LYPultrafine         1.7790
8
  1.9469
2
            1.9539
2
    1.7401
10
     
B3PW91 1.8194
5
1.8788
8
1.7951
8
1.8676
8
1.7604
8
1.7604
8
1.7561
8
1.7690
8
1.6904
5
1.7445
7
    1.7717
8
1.7483
8
  1.9319
2
1.9158
2
  1.6324
1
 
mPW1PW91 1.8125
5
1.8686
8
1.7313
6
1.8571
8
1.7503
8
1.7196
7
1.7459
8
1.7584
8
1.7588
7
1.7346
7
    1.7295
7
1.7385
8
  1.9165
2
      1.6088
1
M06-2X     1.7384
10
  1.7373
9
        1.8941
2
      1.8932
2
    1.8911
2
  1.6376
1
1.6160
1
PBEPBE 1.8409
5
1.9115
8
1.7755
6
1.8509
6
1.7965
8
1.7965
8
1.7915
8
1.8065
8
1.8087
7
1.7779
7
1.9620
2
  1.8046
8
1.7811
8
1.5514
2
1.7719
5
1.8224
6
1.5501
2
1.6419
1
1.6212
1
PBEPBEultrafine         1.9203
3
                             
PBE1PBE         1.7449
10
                             
HSEh1PBE   1.8929
8
    1.7654
8
  1.7529
8
            1.7441
8
        1.6280
1
1.6081
1
TPSSh         1.7598
10
  1.7571
10
    1.7483
10
      1.7494
10
           
wB97X-D     1.7687
10
  1.7415
10
  1.7389
10
  1.7450
10
    1.7437
10
1.7389
10
1.7324
10
    1.7304
10
     
B97D3   1.8402
10
    1.7690
10
      1.7723
10
              1.7559
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-pV(D+d)Z cc-pV(T+d)Z
Moller Plesset perturbation MP2 1.8558
5
1.9530
8
1.8226
8
1.9386
8
1.7518
10
1.7576
8
1.7520
8
1.7535
10
1.7680
7
1.7384
7
  1.7547
10
1.7807
8
1.7391
8
1.6473
2
1.7771
8
1.7377
8
  1.6403
1
1.7471
8
MP2=FULL 1.8556
5
1.9187
7
1.7416
6
1.8704
6
1.7497
8
1.7554
8
1.7499
8
1.7640
8
1.6670
5
1.7313
7
    1.7794
8
1.7344
8
1.5541
1
1.8403
4
1.7206
7
  1.6385
1
1.7407
8
ROMP2 1.6613
1
1.6239
1
1.5217
1
1.6134
1
1.4953
1
1.4953
1
1.4945
1
1.4879
1
1.4879
1
1.4830
1
    1.5050
1
1.4838
1
1.4755
1
1.5084
1
1.4837
1
1.4756
1
1.6383
1
1.6085
1
MP3         1.7374
8
  1.7430
10
                      1.6543
1
1.6260
1
MP3=FULL         1.7464
10
  1.7439
10
                         
MP4   1.9079
6
    1.7846
8
      1.6901
5
        1.7379
5
        1.6558
1
1.6259
1
B2PLYP         1.7651
9
        1.9330
2
      1.7435
10
    1.9318
2
     
B2PLYP=FULLultrafine         1.9585
2
                             
Configuration interaction CID   1.8840
6
1.7133
6
1.8594
6
1.7214
8
    1.6701
6
                       
CISD   1.8809
5
1.7201
6
1.8690
5
1.7256
8
    1.6746
6
                       
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-pV(D+d)Z cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1.9270
8
1.7623
6
1.8771
6
1.7594
8
1.7063
6
1.7383
7
1.7597
8
1.7590
7
1.7422
7
    1.7611
7
1.7429
8
    1.9013
2
  1.6590
1
1.6280
1
QCISD(T)   1.9303
1
    1.7592
7
1.7763
1
1.7719
1
1.7757
1
        1.7356
6
1.7036
6
  1.6596
3
1.5589
2
  1.6628
1
1.6316
1
Coupled Cluster CCD   1.8955
6
1.7379
6
1.8735
6
1.7449
8
1.6890
6
1.6863
6
1.6844
6
1.6700
5
1.6593
5
    1.7451
7
1.6735
6
  1.6887
5
1.6569
5
  1.6555
1
1.6258
1
CCSD   1.9151
1
    1.7560
8
1.7641
1
1.7598
1
1.7630
1
  1.9010
2
    1.7818
1
1.8506
3
    1.8969
2
     
CCSD=FULL         1.9114
2
        1.8941
2
      1.8947
2
    1.8904
2
     
CCSD(T)   1.9300
1
    1.8849
3
1.8844
2
1.7716
1
1.7752
1
        1.7329
6
1.7407
7
1.5425
2
1.6558
3
1.5526
2
1.4964
1
1.6606
1
1.6296
1
CCSD(T)=FULL         1.7753
1
                  1.5390
2
    1.4929
1
1.6585
1
1.6240
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-pV(D+d)Z cc-pV(T+d)Z

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 1.8815
8
1.7188
8
1.8856
8
1.7228
8
1.8908
8
1.8997
8
density functional B1B95 1.9764
2
1.9082
2
       
B3LYP 1.8781
8
1.7848
8
1.8756
8
1.7836
8
1.8778
8
1.8780
8
Moller Plesset perturbation MP2 1.9257
8
1.7688
8
1.9231
8
1.7685
8
1.9024
8
1.9087
8
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.