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Comparison of levels of theory for Cl-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 2.0606
1
PM3 1.0059
1
PM6 2.5301
3
composite G2 2.0715
1
G3 2.0715
1
G3B3 2.0604
1
G3MP2 2.0715
1
G4 2.2319
3
CBS-Q 2.0715
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 Def2TZVPP 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 1.9325
1
2.1125
1
2.0903
1
2.1174
1
2.2459
3
2.0715
1
2.0659
1
2.0362
1
2.0367
1
2.0523
1
2.0348
1
2.2577
3
2.1198
3
2.0800
1
2.0379
1
2.0365
1
2.0680
1
2.0386
1
2.0372
1
2.0373
1
2.0723
1
 
density functional LSDA 1.9267
1
2.0756
1
2.0573
1
2.0773
1
2.0390
1
2.0390
1
2.0367
1
2.0054
1
2.0054
1
2.0162
1
  2.0362
1
  2.0471
1
2.0039
1
  2.0315
1
2.0036
1
    2.0419
1
2.0015
1
BLYP 1.9444
1
2.0928
1
2.0753
1
2.0980
1
2.1348
3
2.0613
1
2.0641
1
2.0343
1
2.0347
1
2.0422
1
  2.0614
1
  2.0670
1
2.0325
1
  2.0644
1
2.0337
1
    2.0637
1
2.0308
1
B1B95 1.9388
1
  2.0723
1
2.0968
1
2.0554
1
2.0554
1
2.0543
1
2.0239
1
2.0239
1
2.0363
1
  2.0511
1
  2.0637
1
2.0226
1
  2.0539
1
2.0403
1
    2.0581
1
2.0205
1
B3LYP 1.9345
1
2.0880
1
2.0691
1
2.0924
1
2.0543
1
2.0543
1
2.0541
1
2.0243
1
2.0245
1
2.0349
1
2.0216
1
2.2330
3
2.1090
3
2.0608
1
2.0235
1
2.0210
1
2.0548
1
2.0245
1
2.0221
1
2.0229
1
2.0566
1
2.0218
1
B3LYPultrafine   2.0884
1
    2.0543
1
2.0548
1
2.0546
1
2.0243
1
      2.0526
1
  2.0608
1
2.0234
1
  2.0548
1
2.2221
3
    2.0566
1
2.0218
1
B3PW91 1.9397
1
2.0993
1
2.0795
1
2.1021
1
2.0605
1
2.0605
1
2.0571
1
2.0267
1
2.0269
1
2.0408
1
  2.0577
1
  2.0691
1
2.0266
1
  2.0589
1
      2.0644
1
2.0243
1
mPW1PW91 1.9365
1
2.0954
1
2.0764
1
2.0992
1
2.0573
1
2.0579
1
2.0538
1
2.0222
1
2.0228
1
2.0378
1
  2.0533
1
  2.0660
1
2.0227
1
  2.0557
1
2.0232
1
    2.0611
1
2.0205
1
M06-2X 1.9289
1
2.0873
1
2.2463
3
2.0919
1
2.2251
3
2.0517
1
2.0482
1
2.0203
1
2.0203
1
2.0331
1
  2.0460
1
  2.0594
1
2.0215
1
  2.0488
1
2.0217
1
    2.0542
1
2.0204
1
PBEPBE 1.9435
1
2.0963
1
2.0782
1
2.0997
1
2.0610
1
2.0610
1
2.0607
1
2.0291
1
2.0291
1
2.0403
1
2.0254
1
2.0572
1
2.1103
3
2.0678
1
2.0273
1
  2.0606
1
2.0280
1
    2.0638
1
2.0253
1
PBEPBEultrafine   2.0961
1
    2.0609
1
2.0609
1
2.0606
1
2.0290
1
      2.0571
1
  2.0679
1
2.0272
1
  2.0606
1
2.0280
1
    2.0638
1
2.0253
1
PBE1PBE 1.9347
1
  2.0739
1
2.0964
1
2.2319
3
2.0557
1
2.0523
1
2.0206
1
2.0206
1
2.0350
1
  2.0505
1
  2.0634
1
2.0202
1
  2.0530
1
2.0207
1
    2.0584
1
2.0183
1
HSEh1PBE 1.9356
1
2.2721
3
2.0743
1
2.0971
1
2.2324
3
2.0566
1
2.2194
3
2.0219
1
2.0219
1
2.0360
1
  2.0520
1
  2.0641
1
2.1822
3
  2.0540
1
2.0220
1
    2.0591
1
2.0195
1
TPSSh   2.0981
1
2.0786
1
2.1006
1
2.1336
3
2.0602
1
2.1270
3
2.0257
1
  2.1207
3
  2.0565
1
  2.0681
1
2.1116
3
  2.0588
1
2.0269
1
    2.0630
1
2.0240
1
wB97X-D     2.1552
3
  2.1453
3
  2.1388
3
  2.1241
3
    2.1423
3
  2.1388
3
2.1235
3
    2.1207
3
       
B97D3   2.1623
3
    2.1443
3
  2.1388
3
  2.1255
3
  2.1201
3
      2.1249
3
    2.2185
3
       
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(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1.9318
1
2.1200
1
2.0886
1
2.1300
1
2.1394
3
2.0682
1
2.0614
1
2.1092
3
2.0229
1
2.0605
1
  2.2468
3
2.1197
3
2.0827
1
2.0426
1
2.0412
1
2.0854
1
2.0564
1
2.0443
1
2.2050
3
2.0737
1
2.0406
1
MP2=FULL 1.9546
1
2.1195
1
2.0882
1
2.1292
1
2.0664
1
2.0641
1
2.0554
1
2.0166
1
2.0169
1
2.0378
1
  2.0603
1
  2.0807
1
2.0428
1
2.0239
1
2.0505
1
2.0272
1
2.0220
1
2.1849
3
2.0705
1
2.0293
1
MP3         2.0666
1
  2.1382
3
        2.0600
1
  2.0810
1
2.0397
1
          2.0715
1
2.0377
1
MP3=FULL         2.1355
3
  2.1252
3
        2.0592
1
  2.0792
1
2.0259
1
          2.0688
1
2.0271
1
MP4   2.1220
1
    2.0694
1
    2.0222
1
2.0222
1
    2.0624
1
  2.0834
1
2.0418
1
  2.0872
1
2.0486
1
    2.0745
1
2.0397
1
MP4=FULL   2.1218
1
    2.0651
1
      2.0162
1
        2.0810
1
2.0280
1
  2.0484
1
2.0267
1
    2.0715
1
2.0291
1
B2PLYP 1.9316
1
2.0962
1
2.0728
1
2.1027
1
2.2269
3
2.0571
1
2.0544
1
2.0206
1
2.0206
1
2.0393
1
  2.0524
1
  2.0653
1
2.1121
3
  2.0620
1
2.0301
1
    2.0595
1
2.0253
1
B2PLYP=FULL 1.9317
1
2.0875
1
2.0726
1
2.1024
1
2.0588
1
2.0556
1
2.0571
1
2.0187
1
2.0187
1
2.0339
1
  2.0521
1
  2.0647
1
2.0228
1
  2.0514
1
2.0235
1
    2.0585
1
2.0218
1
Configuration interaction CID   2.1203
1
2.0885
1
2.1308
1
2.0663
1
    2.0206
1
                        2.0715
1
2.0361
1
CID=FULL                                           2.0248
1
CISD   2.1212
1
2.0893
1
2.1319
1
2.0671
1
    2.0217
1
                        2.0722
1
2.0365
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(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   2.1231
1
2.0905
1
2.1338
1
2.0681
1
2.0688
1
2.0614
1
2.0216
1
2.0219
1
2.0535
1
  2.0619
1
  2.0828
1
2.0404
1
  2.0850
1
2.0455
1
    2.0739
1
2.0384
1
QCISD(T)         2.0699
1
    2.0227
1
      2.0629
1
  2.0839
1
2.0417
1
  2.0874
1
2.0483
1
    2.0749
1
2.0396
1
QCISD(T)=FULL         2.0656
1
  2.0580
1
            2.0814
1
2.0279
1
2.0215
1
2.0484
1
2.0263
1
2.0191
1
  2.0715
1
2.0289
1
QCISD(TQ)         2.0695
1
  2.0634
1
            2.0835
1
2.0414
1
2.0393
1
2.0870
1
2.0478
1
2.0424
1
     
QCISD(TQ)=FULL         2.0651
1
  2.0574
1
            2.0810
1
2.0276
1
2.0211
1
2.0480
1
2.0259
1
       
Coupled Cluster CCD   2.1211
1
2.0890
1
2.1319
1
2.0686
1
2.0674
1
2.0604
1
2.0203
1
2.0206
1
2.0527
1
  2.0609
1
  2.0815
1
2.0396
1
  2.0839
1
2.0448
1
    2.0722
1
2.0377
1
CCSD         2.0685
1
    2.0216
1
  2.0533
1
  2.0617
1
  2.0824
1
2.0402
1
2.0374
1
2.0846
1
2.0453
1
2.0400
1
  2.0735
1
2.0382
1
CCSD=FULL         2.0639
1
        2.0344
1
  2.0609
1
  2.0806
1
2.0265
1
2.0197
1
2.0453
1
2.0237
1
2.0168
1
  2.0708
1
2.0279
1
CCSD(T)         2.0697
1
2.0697
1
  2.0225
1
    2.0414
1
2.0628
1
  2.0837
1
2.0416
1
2.0396
1
2.0874
1
2.0481
1
2.0428
1
  2.0747
1
2.0395
1
CCSD(T)=FULL         2.0654
1
            2.0619
1
  2.0812
1
2.0278
1
2.0214
1
2.0482
1
2.0262
1
2.0190
1
  2.0715
1
2.0288
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(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         2.1635
1
2.1062
1
2.0612
1
2.0260
1
2.1032
1
2.1078
1
density functional B1B95         2.1585
1
2.1049
1
       
B3LYP         2.1610
1
2.1078
1
2.0683
1
2.0342
1
2.0867
1
2.0906
1
Moller Plesset perturbation MP2         2.1748
1
2.1078
1
2.0751
1
2.0185
1
2.1058
1
2.1153
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.