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Comparison of levels of theory for Ca-S


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 2.0816
1
PM6 1.8223
1
composite G2 2.5263
1
G3 2.3342
1
G3B3 2.2845
1
G4 2.2764
1
CBS-Q 2.5090
1

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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 2.5573
1
2.6329
1
2.5394
1
2.6439
1
2.4820
1
2.4819
1
2.4868
1
2.3631
1
2.3631
1
2.4321
1
2.3489
1
2.5791
1
2.3537
1
2.3471
1
2.3523
1
2.3461
1
2.3503
1
2.3443
1
density functional LSDA 2.4472
1
  2.5071
1
2.5864
1
2.4518
1
2.4518
1
2.4558
1
2.2806
1
2.2806
1
2.3939
1
2.2709
1
2.5375
1
2.2781
1
2.2670
1
2.2761
1
2.2658
1
2.2771
1
2.2654
1
BLYP 2.4842
1
2.6362
1
2.5632
1
2.6428
1
2.5110
1
2.5110
1
2.5163
1
2.3383
1
2.3383
1
2.4547
1
2.3279
1
2.5956
1
2.3320
1
2.3239
1
2.3302
1
2.3228
1
2.3324
1
2.3227
1
B1B95 2.4564
1
  2.5247
1
2.6090
1
2.4651
1
2.4651
1
2.4695
1
2.3053
1
2.3053
1
2.4128
1
2.2949
1
2.5554
1
2.3000
1
2.2909
1
2.2984
1
2.2899
1
2.2995
1
2.2894
1
B3LYP 2.4707
1
2.6170
1
2.5431
1
2.6245
1
2.4890
1
2.4890
1
2.4943
1
2.3255
1
2.3255
1
2.4346
1
2.3138
1
2.5758
1
2.3181
1
2.3101
1
2.3164
1
2.3091
1
2.3179
1
2.3085
1
B3LYPultrafine   2.6162
1
    2.4897
1
2.4897
1
2.4950
1
2.3260
1
  2.4359
1
2.3138
1
2.5749
1
2.3186
1
2.3105
1
2.3168
1
2.3095
1
2.3184
1
2.3089
1
B3PW91 2.4644
1
2.6054
1
2.5311
1
2.6131
1
2.4727
1
2.4727
1
2.4767
1
2.3063
1
2.3063
1
2.4173
1
2.2958
1
2.5619
1
2.3025
1
2.2925
1
2.3008
1
2.2915
1
2.3013
1
2.2905
1
mPW1PW91 2.4608
1
2.6010
1
2.5265
1
2.6089
1
2.4677
1
2.4677
1
2.4717
1
2.3045
1
2.3045
1
2.4129
1
2.2941
1
2.5567
1
2.3008
1
2.2911
1
2.2991
1
2.2900
1
2.2994
1
2.2890
1
M06-2X 2.4588
1
2.5949
1
2.5277
1
2.6080
1
2.4798
1
2.4798
1
2.4842
1
2.3251
1
2.3251
1
2.4329
1
2.3096
1
2.5580
1
2.3171
1
2.3077
1
2.3157
1
2.3068
1
2.3153
1
2.3052
1
PBEPBE 2.4727
1
2.6194
1
2.5456
1
2.6262
1
2.4887
1
2.4887
1
2.4929
1
2.3146
1
2.3146
1
2.4316
1
2.3050
1
2.5761
1
2.3122
1
2.3013
1
2.3104
1
2.3002
1
2.3112
1
2.2995
1
PBEPBEultrafine   2.6185
1
    2.4896
1
2.4896
1
2.4938
1
2.3151
1
  2.4331
1
2.3050
1
2.5750
1
2.3126
1
2.3016
1
2.3108
1
2.3005
1
2.3116
1
2.2999
1
PBE1PBE 2.4595
1
  2.5273
1
2.6092
1
2.4686
1
2.4686
1
2.4728
1
2.3064
1
2.3064
1
2.4141
1
2.2955
1
2.5567
1
2.3025
1
2.2924
1
2.3009
1
2.2913
1
2.3008
1
2.2902
1
HSEh1PBE 2.4608
1
2.6032
1
2.5286
1
2.6113
1
2.4706
1
2.4706
1
2.4748
1
2.3094
1
2.3094
1
2.4163
1
2.2985
1
2.5588
1
2.3052
1
2.2953
1
2.3035
1
2.2942
1
2.3036
1
2.2933
1
TPSSh 2.4644
1
2.6105
1
2.5352
1
2.6163
1
2.4755
1
2.4755
1
2.4792
1
2.3099
1
2.3099
1
2.4217
1
2.3020
1
2.5652
1
2.3102
1
2.2992
1
2.3086
1
2.2982
1
2.3084
1
2.2973
1
wB97X-D 2.4555
1
2.5883
1
2.5170
1
2.5949
1
2.4600
1
2.4600
1
2.4655
1
2.3047
1
2.3047
1
2.4050
1
2.2944
1
2.5463
1
2.2979
1
2.2900
1
2.2961
1
2.2889
1
2.2971
1
2.2879
1
B97D3 2.4825
1
2.6311
1
2.5563
1
2.6391
1
2.5010
1
2.5010
1
2.5055
1
2.3191
1
2.3191
1
2.4428
1
2.3085
1
2.5899
1
2.3129
1
2.3046
1
2.3111
1
2.3035
1
2.3141
1
2.3028
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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 2.4157
1
2.6347
1
2.5796
1
2.6490
1
2.5153
1
2.5153
1
2.5199
1
2.3679
1
2.3679
1
2.4569
1
2.3408
1
2.5912
1
2.3929
1
2.3830
1
2.3907
1
2.3817
1
2.3829
1
2.3775
1
MP2=FULL 2.4158
1
2.6348
1
2.5781
1
2.6491
1
2.5149
1
2.5149
1
2.5197
1
2.3671
1
2.3671
1
2.4551
1
2.3373
1
2.5876
1
2.3687
1
2.3489
1
2.3649
1
2.3460
1
2.3653
1
2.3248
1
MP3         2.5173
1
  2.5178
1
      2.3402
1
2.6333
1
2.3742
1
2.3671
1
2.3721
1
2.3659
1
2.3654
1
2.3623
1
MP3=FULL   2.6990
1
2.5934
1
2.7086
1
2.5171
1
2.5171
1
2.5179
1
2.3601
1
2.3601
1
2.4431
1
2.3379
1
2.6308
1
2.3551
1
2.3442
1
2.3521
1
2.3421
1
2.3575
1
2.3260
1
MP4   2.6279
1
    2.5424
1
      2.4039
1
  2.3658
1
2.6080
1
2.4207
1
2.3983
1
2.4181
1
2.3968
1
2.4084
1
2.3921
1
MP4=FULL   2.6267
1
    2.5424
1
      2.4034
1
  2.3626
1
  2.4041
1
2.3763
1
2.4000
1
2.3734
1
2.4053
1
2.3514
1
B2PLYP 2.4560
1
2.6279
1
2.5559
1
2.6366
1
2.4986
1
2.4986
1
2.5033
1
2.3460
1
2.3460
1
2.4442
1
2.3290
1
2.5826
1
2.3480
1
2.3392
1
2.3460
1
2.3380
1
2.3447
1
2.3361
1
B2PLYP=FULL 2.4562
1
2.6279
1
2.5550
1
2.6366
1
2.4984
1
2.4984
1
2.5032
1
2.3458
1
2.3458
1
2.4437
1
2.3281
1
2.5809
1
2.3408
1
2.3295
1
2.3384
1
2.3279
1
2.3400
1
2.3210
1
B2PLYP=FULLultrafine 2.4568
1
2.6273
1
2.5549
1
2.6355
1
2.4987
1
2.4987
1
2.5035
1
2.3463
1
2.3463
1
2.4444
1
2.3284
1
2.5803
1
2.3412
1
2.3299
1
2.3388
1
2.3283
1
2.3404
1
2.3213
1
Configuration interaction CID   2.6936
1
2.5775
1
2.7040
1
2.5050
1
    2.3551
1
    2.3307
1
  2.3712
1
2.3614
1
2.3690
1
2.3602
1
2.3629
1
2.3566
1
CISD   2.6883
1
2.5792
1
2.6975
1
2.5083
1
    2.3578
1
    2.3309
1
  2.3761
1
2.3633
1
2.3740
1
2.3621
1
2.3675
1
2.3584
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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   2.7231
1
2.6002
1
2.7213
1
2.5226
1
2.5226
1
2.5236
1
2.3935
1
2.3935
1
2.4489
1
2.3565
1
2.6320
1
2.3980
1
2.3783
1
2.3956
1
2.3770
1
2.3879
1
2.3730
1
QCISD(T)         2.5326
1
    2.4000
1
    2.3628
1
2.6306
1
2.4131
1
2.3913
1
2.4111
1
2.3899
1
2.4023
1
2.3857
1
QCISD(T)=FULL         2.5321
1
  2.5348
1
      2.3599
1
  2.3978
1
2.3717
1
2.3949
1
2.3696
1
2.3996
1
2.3504
1
QCISD(TQ)         2.5320
1
  2.5353
1
      2.3507
1
  2.3952
1
2.3829
1
       
QCISD(TQ)=FULL         2.5313
1
  2.5349
1
      2.3486
1
  2.3728
1
2.3580
1
       
Coupled Cluster CCD   2.7019
1
2.5967
1
2.7129
1
2.5195
1
2.5195
1
2.5207
1
2.3646
1
2.3646
1
2.4442
1
2.3412
1
2.6370
1
2.3781
1
2.3689
1
2.3759
1
2.3676
1
2.3692
1
2.3639
1
CCSD         2.5199
1
        2.4476
1
2.3464
1
2.6343
1
2.3859
1
2.3731
1
2.3839
1
2.3719
1
2.3766
1
2.3680
1
CCSD=FULL         2.5191
1
        2.4458
1
2.3431
1
2.6271
1
2.3691
1
2.3518
1
2.3659
1
2.3495
1
2.3703
1
2.3324
1
CCSD(T)         2.5284
1
2.5283
1
2.5329
1
2.3958
1
2.3958
1
2.4669
1
2.3585
1
2.6240
1
2.4064
1
2.3876
1
2.4039
1
2.3865
1
2.3963
1
2.3824
1
CCSD(T)=FULL         2.5278
1
          2.3554
1
2.6184
1
2.3921
1
2.3673
1
2.3891
1
2.3651
1
2.3934
1
2.3454
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-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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.5797
1
  2.5828
1
  2.6272
1
2.3979
1
    2.3512
1
density functional LSDA                 2.2746
1
BLYP                 2.3312
1
B1B95                 2.2986
1
B3LYP 2.5758
1
  2.5782
1
  2.6096
1
2.3579
1
    2.3178
1
B3LYPultrafine                 2.3178
1
B3PW91                 2.3001
1
mPW1PW91                 2.2984
1
M06-2X                 2.3164
1
PBEPBE                 2.3085
1
PBEPBEultrafine                 2.3085
1
PBE1PBE                 2.2996
1
HSEh1PBE                 2.3026
1
TPSSh                 2.3061
1
wB97X-D 2.5554
1
  2.5588
1
  2.5821
1
2.3398
1
    2.2968
1
B97D3                 2.3134
1
Moller Plesset perturbation MP2 2.6009
1
  2.6083
1
  2.6290
1
2.4482
1
    2.3859
1
MP2=FULL                 2.3518
1
MP3                 2.3699
1
MP3=FULL                 2.3474
1
MP4                 2.4013
1
MP4=FULL                 2.3774
1
B2PLYP                 2.3459
1
B2PLYP=FULL                 2.3361
1
B2PLYP=FULLultrafine                 2.3366
1
Configuration interaction CID                 2.3642
1
CISD                 2.3661
1
Quadratic configuration interaction QCISD                 2.3811
1
QCISD(T)                 2.3946
1
QCISD(T)=FULL                 2.3752
1
QCISD(TQ)                 2.3866
1
QCISD(TQ)=FULL                 2.3628
1
Coupled Cluster CCD                 2.3716
1
CCSD                 2.3761
1
CCSD=FULL                 2.3547
1
CCSD(T)                 2.3914
1
CCSD(T)=FULL                 2.3706
1
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.