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Comparison of levels of theory for Cl-Na


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 PM3 2.1222
1
PM6 2.5499
7
composite G2 2.5910
7
G3 2.5910
7
G3B3 2.5689
7
G3MP2 2.3969
1
G4 2.5738
7
CBS-Q 2.5910
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-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 2.4043
7
2.6230
7
2.5880
7
2.6390
7
2.5727
7
2.5910
7
2.6110
3
2.5888
7
2.5887
7
2.5764
7
2.5295
5
2.6506
3
2.6022
7
2.6004
3
2.5930
3
2.6086
3
2.5832
7
2.5920
3
2.3969
1
2.3969
1
2.3906
1
density functional LSDA 2.3425
7
2.5304
7
2.5032
7
2.5503
7
2.5092
7
2.5092
7
2.5151
7
2.5069
7
2.5069
7
2.4833
7
  2.3503
1
2.5206
7
2.5052
7
2.4586
1
2.5069
7
2.4032
2
2.5761
2
  2.3421
1
2.3328
1
SVWN   2.5438
7
    2.4693
6
2.3420
1
2.5151
7
2.3473
1
2.3473
1
2.3217
1
  2.5392
7
2.3424
1
2.3447
1
  2.3446
1
2.3411
1
    2.3421
1
2.3328
1
BLYP 2.3952
7
2.5942
7
2.5589
7
2.6164
7
2.8140
7
2.5765
7
2.5874
7
2.5852
7
2.5851
7
2.5577
7
  2.4018
1
2.5961
3
2.5901
3
  2.5375
5
      2.3898
1
2.3856
1
B1B95 2.3895
7
2.5751
7
2.5476
7
2.6150
7
2.5560
7
2.5562
7
2.5634
7
2.5168
6
2.5168
6
2.4973
6
  2.3902
1
2.5710
7
2.5569
7
  2.5948
4
      2.3832
1
2.3715
1
B3LYP 2.3866
7
2.5823
7
2.5461
7
2.6025
7
2.5633
7
2.5609
7
2.5695
7
2.5663
7
2.5821
3
2.5431
7
2.5092
5
2.5832
7
2.5694
7
2.5730
3
2.5641
3
2.5790
3
2.5598
7
2.5607
3
2.3802
1
2.3771
1
2.3721
1
B3LYPultrafine   2.3929
1
    2.5635
7
2.3757
1
2.3903
1
2.3858
1
      2.3874
1
2.3752
1
2.5105
5
  2.3850
1
2.5807
7
    2.3771
1
2.3721
1
B3PW91 2.4627
3
2.6089
7
2.5738
7
2.6174
7
2.5713
7
2.5713
7
2.5766
7
2.5722
7
2.5918
3
2.5525
7
  2.3915
1
2.6076
3
2.5856
3
  2.5243
5
2.3889
1
    2.3840
1
2.3744
1
mPW1PW91 2.4574
3
2.5952
7
2.5774
3
2.6082
7
2.5622
7
2.5622
7
2.5677
7
2.5619
7
2.5619
7
2.5445
7
  2.3861
1
2.5963
3
2.5745
3
  2.5175
5
2.3772
1
    2.3795
1
2.3700
1
M06-2X 2.2042
1
2.3861
1
2.7963
7
2.4014
1
2.8286
7
2.3639
1
2.3763
1
2.3700
1
2.3700
1
2.3716
1
  2.3744
1
2.3664
1
2.3815
1
  2.3736
1
2.3807
1
    2.3658
1
2.3595
1
PBEPBE 2.4515
3
2.5929
7
2.5708
3
2.6393
3
2.5664
7
2.5664
7
2.5745
7
2.5691
7
2.5696
7
2.5470
7
2.5128
5
2.3928
1
2.5759
7
2.5655
7
2.6594
2
2.3901
1
2.3851
1
2.6543
2
  2.3850
1
2.3755
1
PBEPBEultrafine   2.4030
1
    2.5108
5
2.3819
1
2.3964
1
2.3899
1
      2.3924
1
2.3829
1
2.3852
1
  2.3893
1
2.3847
1
    2.3850
1
2.3755
1
PBE1PBE 2.2092
1
2.3507
1
2.3507
1
2.4076
1
2.5559
7
2.3731
1
2.3848
1
2.3786
1
2.3786
1
2.3579
1
  2.3819
1
2.3750
1
2.3750
1
  2.3805
1
2.3738
1
    2.3754
1
2.3655
1
HSEh1PBE 2.2089
1
2.5867
7
2.3514
1
2.4085
1
2.5563
7
2.3741
1
2.5607
7
2.3801
1
2.3801
1
2.3589
1
  2.3833
1
2.3759
1
2.5540
7
  2.3817
1
2.3753
1
    2.3764
1
2.3667
1
TPSSh   2.4071
1
2.3611
1
2.4171
1
2.8088
7
2.3820
1
2.8111
7
2.3874
1
  2.8023
7
  2.3919
1
2.3848
1
2.8090
7
  2.3902
1
2.3831
1
    2.3856
1
2.3752
1
wB97X-D     2.8217
7
  2.8149
7
  2.8175
7
  2.8161
7
    2.8206
7
2.8175
7
2.8162
7
    2.8145
7
       
B97D3   2.8343
7
    2.8225
7
      2.8253
7
              2.8228
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 2.4737
3
2.6378
7
2.5726
7
2.6520
7
2.8112
7
2.5656
7
2.5632
7
2.8050
7
2.5541
7
2.5761
7
  2.6117
7
2.6018
7
2.6010
3
2.5989
3
2.6272
3
2.6070
3
2.4075
1
2.5993
3
2.3971
1
2.3966
1
MP2=FULL 2.4790
3
2.6382
7
2.5813
3
2.6919
3
2.5650
7
2.5628
7
2.5623
7
2.5443
7
2.5601
3
2.5686
3
  2.4006
1
2.6187
3
2.5784
3
2.5642
3
2.5465
5
2.3847
1
2.2897
1
2.5785
3
2.3881
1
2.3732
1
MP3         2.5627
7
  2.8109
7
        2.4038
1
2.4009
1
2.4028
1
          2.3959
1
2.3939
1
MP3=FULL         2.8091
7
  2.8091
7
        2.4001
1
2.3989
1
2.3963
1
          2.3885
1
2.3737
1
MP4   2.6698
3
    2.8635
7
    2.3863
1
2.5652
3
    2.4067
1
2.4034
1
2.4050
1
  2.4276
1
2.4132
1
    2.3985
1
2.3963
1
MP4=FULL   2.4363
1
    2.3923
1
      2.3799
1
      2.4013
1
2.3982
1
  2.4113
1
2.3724
1
    2.3905
1
2.3745
1
B2PLYP 2.2107
1
2.4017
1
2.3520
1
2.4178
1
2.5568
7
2.3780
1
2.3912
1
2.3817
1
2.3817
1
2.3799
1
  2.3892
1
2.3804
1
2.8090
7
  2.3951
1
2.3916
1
    2.3797
1
2.3762
1
B2PLYP=FULL 2.2100
1
2.4033
1
2.3506
1
2.4180
1
2.3889
1
2.3772
1
2.3966
1
2.3796
1
2.3796
1
2.3617
1
  2.3877
1
2.3796
1
2.3826
1
  2.3892
1
2.3751
1
    2.3769
1
2.3693
1
B2PLYP=FULLultrafine         2.5430
4
                               
Configuration interaction CID   2.6688
3
2.5839
3
2.6926
3
2.5667
7
    2.5671
3
                      2.3957
1
2.3922
1
CISD   2.6692
3
2.5846
3
2.6931
3
2.5658
7
    2.5680
3
                      2.3965
1
2.3926
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(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   2.6398
7
2.5838
3
2.6944
3
2.5665
7
2.5787
3
2.5800
3
2.5528
7
2.5662
3
2.5881
3
  2.4058
1
2.6215
3
2.5989
3
  2.4247
1
2.4040
1
    2.3979
1
2.3947
1
QCISD(T)         2.5785
3
    2.3869
1
      2.4074
1
2.6214
3
2.6002
3
  2.6287
3
2.6085
3
    2.3990
1
2.3962
1
QCISD(T)=FULL         2.3930
1
  2.4030
1
          2.4019
1
2.3982
1
2.3841
1
2.4113
1
2.3723
1
2.2783
1
  2.3912
1
2.3748
1
QCISD(TQ)         2.3949
1
  2.4064
1
          2.4036
1
2.4047
1
2.4034
1
2.4272
1
2.4123
1
2.4059
1
     
QCISD(TQ)=FULL         2.3927
1
  2.4025
1
          2.4016
1
2.3980
1
  2.4109
1
2.3721
1
       
Coupled Cluster CCD   2.6695
3
2.5828
3
2.6935
3
2.5653
7
2.5779
3
2.5789
3
2.5651
3
2.5651
3
2.5866
3
  2.4045
1
2.6207
3
2.5995
3
  2.6258
3
2.6051
3
    2.3965
1
2.3939
1
CCSD         2.8641
7
    2.3859
1
  2.3920
1
  2.4056
1
2.4024
1
2.4006
1
2.4011
1
2.4243
1
2.4038
1
2.4029
1
  2.3976
1
2.3945
1
CCSD=FULL         2.3938
1
        2.3838
1
  2.4022
1
2.4004
1
2.3969
1
2.3820
1
2.4084
1
2.3828
1
2.2784
1
  2.3905
1
2.3750
1
CCSD(T)         2.3956
1
2.3956
1
  2.3868
1
    2.4011
1
2.4072
1
2.6211
3
2.6002
3
2.6317
2
2.6285
3
2.6084
3
2.4063
1
2.4046
1
2.3989
1
2.3961
1
CCSD(T)=FULL         2.3928
1
  2.4026
1
        2.4035
1
2.4016
1
2.3979
1
2.5835
2
2.4109
1
2.3720
1
2.2785
1
2.3973
1
2.3910
1
2.3747
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(T+d)Z cc-pCVDZ 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 2.7139
7
2.6476
7
2.6429
7
2.5856
7
2.6341
7
2.6138
7
density functional B1B95 2.5028
1
2.5876
5
       
B3LYP 2.7079
7
2.6481
7
2.6498
7
2.5959
7
2.6366
7
2.5832
7
Moller Plesset perturbation MP2 2.7249
7
2.6347
7
2.6590
7
2.5705
7
2.6355
7
2.6235
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.