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Comparison of levels of theory for C-Li


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 1.9856
8
PM3 1.9883
8
PM6 2.0491
8
composite G2 1.9428
8
G3 1.9428
8
G3B3 1.9370
8
G4 1.9285
8
CBS-Q 1.9432
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ
hartree fock HF 1.8988
8
2.0430
8
2.0430
8
2.0554
8
2.2410
5
1.9717
8
2.0399
8
2.0255
8
2.0254
8
1.9344
8
2.0331
8
2.0484
8
2.0223
8
1.9316
8
2.0429
8
2.0226
8
2.0145
8
2.5484
3
ROHF   1.9161
1
1.9161
1
1.9073
1
1.9000
1
1.9000
1
1.9071
1
1.8781
1
1.8781
1
  1.8929
1
1.9163
1
1.8822
1
1.8808
1
1.9081
1
1.8831
1
1.8816
1
2.5330
3
density functional LSDA 1.8790
8
1.9364
8
1.9364
8
1.9329
8
1.9187
8
1.9254
8
1.9334
8
1.9054
8
1.9119
8
1.9211
8
1.9133
7
1.9397
8
1.9094
8
  1.9298
8
1.9055
7
  2.2908
3
SVWN   1.9364
8
    1.9188
8
1.9216
7
1.9335
8
1.8997
7
1.9076
7
1.9191
7
1.9587
1
1.9385
7
1.9054
7
  1.9270
7
1.9055
7
  2.2908
3
BLYP 1.9274
8
1.9581
8
1.9581
8
1.9569
8
1.9354
8
1.9463
8
1.9527
8
1.9375
8
1.9370
8
1.9357
8
1.9384
7
1.9539
8
1.9353
8
  1.5383
3
1.9357
6
  2.3323
3
B1B95 1.8831
8
1.9439
8
1.9439
8
2.0348
8
1.9290
8
1.9318
8
1.6752
4
1.9163
8
1.9160
8
1.7707
7
1.9134
7
1.9420
8
1.9186
7
  1.6841
5
1.8640
5
  2.5214
2
B3LYP 1.9121
8
1.9479
8
1.9479
8
1.9470
8
1.9365
8
1.9360
8
1.9413
8
1.9263
8
1.9259
8
1.9250
8
1.9340
8
1.9443
8
1.7160
6
1.9232
8
1.9415
8
1.9248
8
1.9238
8
2.3306
3
B3LYPultrafine   1.9480
6
    1.9364
8
1.9357
6
1.9394
6
1.9275
6
    1.9332
6
1.9394
7
1.9183
7
  1.9358
7
1.9258
8
  2.3306
3
B3PW91 1.9098
8
1.9488
8
1.9488
8
1.9465
8
1.9370
8
1.9364
8
1.9398
8
1.9259
8
1.9256
8
1.9256
8
1.9262
7
1.9452
8
1.9232
8
  1.5194
3
1.5102
3
  2.3267
3
mPW1PW91 1.8844
8
2.0362
8
2.0362
8
2.0369
8
1.9331
8
1.9326
8
1.9456
8
1.9205
8
1.9203
8
1.9207
8
1.9173
7
1.9351
8
1.9327
8
  1.9343
7
1.9117
7
  2.3217
3
M06-2X 1.8816
7
1.9370
7
1.9310
8
1.9343
7
1.9296
8
1.9232
7
1.9263
7
1.9128
7
1.9128
7
1.9131
7
1.9197
7
1.9316
7
1.9119
7
  1.9269
7
1.9119
7
  2.3178
3
PBEPBE 1.9192
8
1.9541
8
1.9541
8
1.9510
8
1.9421
8
1.9415
8
1.9465
8
1.9310
8
1.9307
8
1.9306
8
1.9316
7
1.9497
8
1.9284
8
  1.9407
7
1.9234
7
  2.3162
3
PBEPBEultrafine   1.9516
6
    1.9357
7
1.9399
6
1.9434
6
1.9303
6
    1.9365
6
1.9446
7
1.9226
7
  1.9406
7
1.9231
7
  2.3162
3
PBE1PBE 1.8647
7
1.9400
7
1.9400
7
2.0452
7
1.9312
8
1.9249
7
1.9372
7
1.9117
7
1.9121
7
1.9130
7
1.9159
7
1.9365
7
1.9098
7
  1.9329
7
1.9100
7
  2.3573
3
HSEh1PBE 1.8906
7
1.9456
8
1.9404
7
1.9390
7
1.9336
8
1.9272
7
1.9369
8
1.9162
7
1.9165
7
1.9171
7
1.9228
7
1.9367
7
1.9201
8
  1.9317
7
1.9148
7
  2.3215
3
TPSSh 1.5533
3
1.9491
6
1.9491
6
1.9483
6
1.9314
7
1.9362
6
1.9329
7
1.9263
6
1.5144
3
1.6666
5
1.9318
6
1.9440
6
1.9208
7
1.5106
3
1.9392
6
1.9243
6
1.5106
3
2.3253
3
wB97X-D 1.5495
3
1.5314
3
2.0321
8
1.5261
3
1.9067
8
1.5148
3
2.0233
8
1.5132
3
1.8991
8
1.5136
3
2.0190
8
2.0256
8
1.8973
8
1.5092
3
1.5197
3
1.8976
8
1.5092
3
 
B97D3 1.5742
3
1.9288
8
1.5566
3
1.5506
3
1.9151
8
1.5264
3
1.5266
3
1.5236
3
1.9060
8
1.5234
3
1.5249
3
1.5310
3
1.5198
3
1.5187
3
1.5291
3
1.9051
8
1.5187
3
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ
Moller Plesset perturbation MP2 1.9106
8
1.9669
8
1.9669
8
1.9694
8
1.9315
8
1.9426
8
1.9471
8
1.6639
5
1.9326
8
1.9312
8
1.9384
8
1.9567
8
2.1885
5
1.9217
7
1.9566
8
1.9338
8
1.9231
7
2.3333
3
MP2=FULL 1.9104
8
1.9662
8
1.9662
8
1.9677
8
1.9398
8
1.9373
8
1.9362
8
1.9285
8
1.9282
8
1.9202
8
1.9275
7
1.9513
8
1.9196
8
1.9096
7
1.9352
8
1.9114
7
1.9071
7
2.3206
3
ROMP2 1.7800
1
1.9301
1
1.9301
1
1.9247
1
1.9061
1
1.9061
1
1.9175
1
1.8842
1
1.8842
1
1.8957
1
1.8978
1
1.9297
1
1.8953
1
  1.9309
1
    2.3333
3
MP3         1.9436
8
  1.9324
8
      1.9336
6
1.9521
6
1.9270
6
        2.3474
3
MP3=FULL   1.5491
3
1.5491
3
1.5473
3
1.9309
7
1.5067
3
1.9239
7
1.5123
3
1.5126
3
1.5045
3
1.9317
6
1.9481
6
1.9170
6
  1.5223
3
1.5021
3
  2.3359
3
MP4   2.0708
8
    1.9469
8
      1.9321
8
  1.9268
7
1.9606
7
1.9233
7
  1.9607
7
1.9264
7
  2.3423
3
MP4=FULL   2.0748
7
    1.9320
7
      1.9195
7
    1.9549
7
1.9074
7
  1.9522
7
1.9084
7
  2.3293
3
B2PLYP 1.9135
6
1.9521
6
1.9521
6
1.9557
6
1.9442
7
1.9358
6
1.9394
6
1.9277
6
1.9278
6
1.9262
6
1.9330
6
1.9461
6
1.9221
7
  1.9465
6
1.9231
6
  2.3283
3
B2PLYP=FULL 1.9134
6
1.9518
6
1.9518
6
1.9551
6
1.9352
6
1.9344
6
1.9359
6
1.9267
6
1.9267
6
1.9234
6
1.9325
6
1.9448
6
1.9224
6
  1.9386
6
1.9226
6
  2.3242
3
B2PLYP=FULLultrafine 1.5581
3
1.5445
3
1.5445
3
1.5412
3
1.5180
3
1.5163
3
1.5169
3
1.5157
3
1.5158
3
1.5133
3
1.5164
3
1.5243
3
1.5096
3
  1.5222
3
1.5102
3
   
Configuration interaction CID   1.9657
8
1.9657
8
1.9689
8
1.9423
8
    1.9295
8
                  2.3522
3
CISD   1.9681
8
1.9681
8
1.9721
8
1.9437
8
    1.9307
8
                  2.3525
3
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ
Quadratic configuration interaction QCISD   1.9736
8
1.9736
8
1.9783
8
1.9481
8
1.9462
8
1.9497
8
1.9352
8
1.9280
7
1.9268
7
1.9329
7
1.9610
8
1.9255
7
  1.9517
7
1.9274
7
  2.3519
3
QCISD(T)         1.9392
7
    1.5206
3
    1.9279
7
1.9635
7
1.9248
7
  1.9627
7
1.9283
7
  2.3452
3
QCISD(T)=FULL         1.9399
6
  1.9485
6
        1.9636
6
1.9140
6
1.9119
6
1.9731
6
1.9170
6
2.3124
3
2.3327
3
QCISD(TQ)         2.3646
3
  2.3873
3
        2.4007
3
2.3447
3
2.1420
1
2.4841
2
2.0413
2
   
QCISD(TQ)=FULL         2.3559
3
  2.3743
3
        2.0851
2
2.0070
2
  2.3956
3
2.4220
2
   
Coupled Cluster CCD   1.9687
8
1.9687
8
1.9726
8
1.9451
8
1.9426
8
1.9465
8
1.9325
8
1.9249
7
1.9245
7
1.9295
7
1.9577
8
1.9233
7
  1.9495
7
1.9252
7
  2.3496
3
CCSD         1.9377
7
        1.9332
6
1.9259
7
1.9630
7
1.9259
7
2.2566
3
1.9609
7
1.9280
7
2.2379
4
2.3511
3
CCSD=FULL         2.2450
4
        2.3362
3
2.2400
4
2.2637
4
2.2218
4
2.2164
4
1.9311
7
1.9121
7
2.2102
4
2.3338
3
CCSD(T)         1.9387
7
1.5151
3
1.5160
3
1.5203
3
1.5202
3
1.5137
3
1.9273
7
1.9626
7
1.9245
7
1.9225
7
1.9621
7
1.9279
7
2.2365
4
2.3446
3
CCSD(T)=FULL         1.9334
7
          1.9242
7
1.9571
7
1.9084
7
1.9061
7
1.9597
7
1.9103
7
2.2002
4
2.3318
3
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 2.0891
8
2.0483
8
2.0352
8
2.0210
8
2.0637
8
2.0596
8
density functional B3LYP 1.9818
8
1.9713
8
1.9452
8
1.9347
8
1.9563
8
1.9556
8
wB97X-D 1.5363
3
1.5262
3
1.5302
3
1.5201
3
1.5278
3
1.5280
3
Moller Plesset perturbation MP2 2.0002
8
1.9712
8
1.9544
8
1.9280
8
1.9847
8
1.9795
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.