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III.G.1.a.

Comparison of levels of theory for Al-F


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 1.5717
5
PM3 1.6617
12
PM6 1.6265
9
composite G2 1.6283
12
G3 1.6283
12
G3B3 1.6502
9
G4 1.6388
9
CBS-Q 1.6428
12

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) 6-311+G(3df,2pd) 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 cc-pCVDZ cc-pCVTZ
hartree fock HF 1.6116
12
1.6389
12
1.6235
12
1.6771
12
1.6284
24
1.6276
12
1.6365
12
1.6385
12
1.6385
12
1.6207
12
1.6191
10
1.6147
3
1.6380
9
1.6660
12
1.6290
12
1.6261
6
1.6400
12
1.6237
12
1.6216
6
1.6310
3
1.6136
10
1.6630
4
1.6208
4
density functional LSDA 1.6380
9
1.6534
9
1.6337
9
1.6985
9
1.6429
9
1.6429
9
1.6580
9
1.6565
9
1.6565
9
1.6328
9
1.6293
3
1.6293
3
1.6410
3
1.6809
9
1.6503
9
1.6399
5
1.6655
9
1.6451
5
1.6364
5
1.6383
3
1.6240
3
1.6650
3
1.6275
3
SVWN 1.6276
3
1.6627
9
1.6242
3
1.6786
3
1.6429
9
1.6319
3
1.6580
9
1.6433
3
1.6433
3
1.6227
3
1.6293
3
1.6293
3
1.6410
3
1.6677
3
1.6364
3
1.6276
3
1.6516
3
1.6339
3
1.6274
3
1.6383
3
1.6240
3
1.6650
3
1.6275
3
BLYP 1.6536
12
1.6782
12
1.6510
12
1.7155
12
1.6624
12
1.6624
12
1.6801
12
1.6776
12
1.6776
12
1.6520
12
1.6560
3
1.6560
3
1.6665
3
1.6979
12
1.6730
12
1.6538
3
1.6820
10
1.6603
3
1.6542
3
1.6612
3
1.6498
3
1.6856
3
1.6530
3
B1B95 1.6363
12
1.6517
12
1.6356
12
1.6931
12
1.6431
12
1.6443
12
1.6569
12
1.6559
12
1.6559
12
1.6369
12
1.6328
3
1.6328
3
1.6425
3
1.6792
12
1.6495
12
1.6441
5
1.6643
11
1.6657
2
1.6396
5
1.6434
3
1.6277
3
1.6668
3
1.6306
3
B3LYP 1.6382
12
1.6617
12
1.6379
12
1.6990
12
1.6474
12
1.6474
12
1.6625
12
1.6614
12
1.6659
5
1.6392
12
1.6426
10
1.6390
3
1.6664
9
1.6838
12
1.6556
12
1.6544
6
1.6686
12
1.6519
12
1.6511
6
1.6470
3
1.6378
10
1.6801
4
1.6365
3
B3LYPultrafine 1.6310
3
1.6486
3
1.6308
3
1.6841
3
1.6473
12
1.6391
3
1.6530
6
1.6513
3
1.6513
3
1.6315
3
1.6391
3
1.6391
3
1.6491
3
1.6735
3
1.6457
6
1.6371
3
1.6580
3
1.6493
9
1.6372
3
1.6471
3
1.6334
3
1.6716
3
1.6365
3
B3PW91 1.6515
5
1.6631
12
1.6395
12
1.6992
12
1.6471
12
1.6470
12
1.6602
12
1.6600
12
1.6642
5
1.6390
12
1.6370
3
1.6370
3
1.6471
3
1.6846
12
1.6535
12
1.6348
3
1.6619
10
1.6408
3
1.6347
3
1.6480
3
1.6317
3
1.6726
3
1.6346
3
mPW1PW91 1.6481
5
1.6592
12
1.6368
8
1.6956
12
1.6436
12
1.6436
12
1.6567
12
1.6564
12
1.6565
12
1.6353
12
1.6335
3
1.6335
3
1.6434
3
1.6814
12
1.6495
12
1.6313
3
1.6583
10
1.6372
3
1.6313
3
1.6450
3
1.6282
3
1.6695
3
1.6310
3
M06-2X 1.6212
3
1.6359
3
1.6220
3
1.6722
3
1.6417
9
1.6305
3
1.6393
3
1.6401
3
1.6401
3
1.6244
3
1.6280
3
1.6280
3
1.6367
3
1.6648
3
1.6326
3
1.6261
3
1.6460
3
1.6305
3
1.6263
3
1.6399
3
1.6231
3
1.6632
3
1.6261
3
PBEPBE 1.6629
5
1.6770
12
1.6716
2
1.7555
2
1.6584
12
1.6584
12
1.6734
12
1.6712
12
1.6741
12
1.6517
12
1.6562
10
1.6521
3
1.6628
3
1.6973
12
1.6661
12
1.6636
5
  1.6635
7
1.6599
5
1.6609
3
1.6549
4
1.6852
3
1.6491
3
PBEPBEultrafine 1.6454
3
1.6641
3
1.6433
3
1.6991
3
1.6530
13
1.6518
3
1.6646
3
1.6640
3
1.6640
3
1.6439
3
1.6523
3
1.6523
3
1.6629
3
1.6872
3
1.6577
3
1.6499
3
1.6728
3
1.6563
3
1.6501
3
1.6611
3
1.6461
3
1.6853
3
1.6492
3
PBE1PBE 1.6262
3
1.6465
3
1.6297
3
1.6814
3
1.6467
9
1.6360
3
1.6464
3
1.6467
3
1.6467
3
1.6288
3
1.6340
3
1.6340
3
1.6439
3
1.6718
3
1.6395
3
1.6318
3
1.6531
3
1.6375
3
1.6317
3
1.6456
3
1.6284
3
1.6698
3
1.6313
3
HSEh1PBE 1.6264
3
1.6466
3
1.6297
3
1.6814
3
1.6468
9
1.6361
3
1.6466
3
1.6470
3
1.6470
3
1.6288
3
1.6342
3
1.6342
3
1.6442
3
1.6715
3
1.6400
3
1.6322
3
1.6534
3
1.6380
3
1.6321
3
1.6452
3
1.6288
3
1.6695
3
1.6318
3
TPSSh         1.6453
9
  1.6541
9
              1.6487
9
               
Moller Plesset perturbation MP2 1.6330
5
1.6563
12
1.6374
12
1.7018
12
1.6525
13
1.6518
12
1.6642
21
1.6573
12
1.6573
12
1.6425
12
1.6434
3
1.6434
3
1.6667
9
1.6887
12
1.6569
13
1.6541
6
1.6741
12
1.6612
6
1.6522
6
1.6552
3
1.6401
10
1.6853
4
1.6471
4
MP2=FULL 1.6353
5
1.6571
12
1.6379
8
1.7088
5
1.6528
13
1.6521
12
1.6675
12
1.6570
12
1.6606
5
1.6437
5
1.6392
3
1.6392
3
1.6508
3
1.6892
12
1.6605
6
1.6393
6
1.6716
7
1.6404
3
1.6257
5
1.6545
3
1.6355
10
1.6851
4
1.6425
4
MP3 1.6165
3
1.6393
3
1.6268
3
1.6812
3
1.6448
12
1.6372
3
1.6441
9
1.6396
3
1.6396
3
1.6279
3
1.6313
3
1.6313
3
1.6395
3
1.6714
3
1.6347
3
1.6271
3
1.6539
3
1.6344
3
1.6274
3
1.6465
3
1.6248
3
1.6694
3
1.6272
3
MP3=FULL         1.6410
9
  1.6490
9
                               
MP4 1.6213
3
1.6655
5
1.6337
3
1.6903
3
1.6536
12
1.6454
3
1.6598
3
1.6581
4
1.6630
5
1.6376
3
1.6446
3
1.6446
3
1.6524
3
1.6818
3
1.6653
6
1.6397
3
1.6672
3
1.6481
3
1.6406
3
1.6570
3
1.6367
3
1.6800
3
1.6390
3
MP4=FULL 1.6221
3
1.6470
3
1.6345
3
1.6909
3
1.6456
3
1.6456
3
1.6583
3
1.6491
3
1.6491
3
1.6340
3
1.6405
3
1.6405
3
1.6520
3
1.6824
3
1.6446
3
1.6244
3
1.6665
3
1.6411
3
1.6231
3
1.6566
3
1.6321
3
1.6796
3
1.6344
3
B2PLYP         1.6494
9
                  1.6477
6
               
B2PLYP=FULLultrafine         1.6399
6
                                   
Configuration interaction CID 1.6172
3
1.6553
5
1.6353
5
1.7000
5
1.6415
12
1.6331
3
1.6428
3
1.6543
6
1.6364
3
1.6229
3
1.6252
3
1.6252
3
1.6350
3
1.6672
3
1.6294
3
1.6212
3
1.6477
3
1.6281
3
1.6212
3
1.6424
3
1.6195
3
1.6651
3
1.6218
3
CISD 1.6193
3
1.6573
5
1.6370
5
1.7019
5
1.6426
12
1.6337
3
1.6435
3
1.6518
5
1.6370
3
1.6233
3
1.6257
3
1.6257
3
1.6357
3
1.6679
3
1.6299
3
1.6216
3
1.6483
3
1.6286
3
1.6216
3
1.6431
3
1.6200
3
1.6659
3
1.6223
3
Quadratic configuration interaction QCISD 1.6216
3
1.6570
12
1.6415
5
1.7092
5
1.6501
12
1.6736
2
1.6928
3
1.6547
12
1.6578
9
1.6439
5
1.6369
3
1.6369
3
1.6458
3
1.6959
6
1.6583
6
1.6321
3
1.6602
3
1.6399
3
1.6325
3
1.6525
3
1.6382
4
1.6753
3
1.6325
3
QCISD(T) 1.6227
3
1.6450
3
1.6321
3
1.6878
3
1.6580
6
1.6428
3
1.6554
3
1.6555
4
1.6469
3
1.6345
3
1.6403
3
1.6403
3
1.6485
3
1.6948
5
1.6581
5
1.6356
3
1.6753
5
1.6543
5
1.6362
3
1.6542
3
1.6330
3
1.6771
3
1.6354
3
QCISD(TQ) 1.6224
3
      1.6416
3
      1.6457
3
1.6331
3
1.6384
3
1.6384
3
    1.6414
3
  1.6608
3
1.6417
3
  1.6527
3
1.6314
3
1.6756
3
1.6338
3
Coupled Cluster CCD 1.6184
3
1.6579
5
1.6374
5
1.7042
5
1.6468
12
1.6509
5
1.6642
5
1.6586
6
1.6552
5
1.6406
5
1.6339
3
1.6339
3
1.6425
3
1.6914
6
1.6518
5
1.6296
3
1.6680
5
1.6467
5
1.6299
3
1.6489
3
1.6274
3
1.6796
4
1.6379
4
CCSD 1.6202
3
1.6423
3
1.6298
3
1.6853
3
1.6484
12
1.6404
3
1.6520
3
1.6525
4
1.6439
3
1.6313
3
1.6355
3
1.6355
3
1.6443
3
1.6756
3
1.6388
3
1.6309
3
1.6583
3
1.6385
3
1.6312
3
1.6509
3
1.6289
3
1.6737
3
1.6312
3
CCSD=FULL 1.6209
3
1.6431
3
1.6305
3
1.6860
3
1.6407
3
1.6407
3
1.6507
3
1.6435
3
1.6435
3
1.6279
3
1.6317
3
1.6317
3
1.6439
3
1.6762
3
1.6368
3
1.6167
3
1.6576
3
1.6320
3
1.6148
3
1.6504
3
1.6245
3
1.6733
3
1.6267
3
CCSD(T) 1.6218
3
1.6537
4
1.6317
3
1.6874
3
1.6460
10
1.6493
4
1.6651
4
1.6550
4
1.6550
4
1.6340
3
1.6489
4
1.6397
3
1.6479
3
1.6940
5
1.6606
6
1.6350
3
1.6744
5
1.6535
5
1.6356
3
1.6536
3
1.6405
4
1.6845
4
1.6431
4
CCSD(T)=FULL 1.6227
3
1.6453
3
1.6325
3
1.6880
3
1.6579
6
1.6426
3
1.6534
3
1.6460
3
1.6460
3
1.6305
3
1.6358
3
1.6358
3
1.6474
3
1.6870
4
1.6490
4
1.6204
3
1.6614
3
1.6363
3
  1.6532
3
1.6280
3
1.6844
4
1.6389
4

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 1.6976
12
1.6409
12
1.6891
12
1.6379
12
1.6850
12
1.6836
12
density functional LSDA 1.7089
3
1.6633
3
1.7083
3
1.6630
3
1.6943
3
1.6785
3
SVWN 1.7089
3
1.6633
3
1.7083
3
1.6630
3
1.6943
3
1.6785
3
BLYP 1.7100
3
1.6641
3
1.7098
3
1.6637
3
1.7014
3
1.7033
3
B1B95 1.6980
10
1.6560
7
1.6908
3
1.6464
3
1.6845
3
1.6805
3
B3LYP 1.7163
12
1.6620
12
1.7140
12
1.6626
12
1.7038
12
1.7031
12
B3LYPultrafine 1.6975
3
1.6525
3
1.6963
3
1.6513
3
1.6883
3
1.6870
3
B3PW91 1.6974
3
1.6514
3
1.6960
3
1.6502
3
1.6884
3
1.6865
3
mPW1PW91 1.6941
3
1.6483
3
1.6925
3
1.6469
3
1.6858
3
1.6832
3
M06-2X 1.6826
3
1.6398
3
1.6801
3
1.6384
3
1.6817
3
1.6736
3
PBEPBE 1.7096
3
1.6627
3
1.7091
3
1.6621
3
1.7020
3
1.7013
3
PBEPBEultrafine 1.7096
3
1.6627
3
1.7091
3
1.6621
3
1.7019
3
1.7013
3
PBE1PBE 1.6948
3
1.6488
3
1.6930
3
1.6474
3
1.6868
3
1.6838
3
HSEh1PBE 1.6951
3
1.6495
3
1.6933
3
1.6481
3
1.6868
3
1.6838
3
Moller Plesset perturbation MP2 1.7310
12
1.6725
12
1.7237
12
1.6704
12
1.7153
12
1.7133
12
MP2=FULL 1.7120
3
1.6625
3
1.7065
3
1.6589
3
1.7002
3
1.6985
3
MP3 1.7046
3
1.6533
3
1.6968
3
1.6489
3
1.6921
3
1.6896
3
MP4 1.7153
3
1.6635
3
1.7103
3
1.6603
3
1.7022
3
1.6997
3
MP4=FULL 1.7153
3
1.6635
3
1.7103
3
1.6603
3
1.7022
3
1.7006
3
Configuration interaction CID 1.7002
3
1.6476
3
1.6925
3
1.6433
3
1.6885
3
1.6860
3
CISD 1.7013
3
1.6481
3
1.6937
3
1.6439
3
1.6894
3
1.6869
3
Quadratic configuration interaction QCISD 1.7111
3
1.6589
3
1.7047
3
1.6549
3
1.6985
3
1.6960
3
QCISD(T) 1.7116
3
1.6597
3
1.7058
3
1.6562
3
1.6989
3
1.6964
3
QCISD(TQ) 1.7100
3
1.6581
3
1.7035
3
1.6544
3
1.6976
3
1.6950
3
Coupled Cluster CCD 1.7070
3
1.6557
3
1.7001
3
1.6515
3
1.6949
3
1.6923
3
CCSD 1.7089
3
1.6570
3
1.7023
3
1.6529
3
1.6967
3
1.6942
3
CCSD=FULL 1.7089
3
1.6570
3
1.7023
3
1.6529
3
1.6967
3
1.6950
3
CCSD(T) 1.7112
3
1.6592
3
1.7051
3
1.6556
3
1.6985
3
1.6959
3
CCSD(T)=FULL 1.7112
3
1.6592
3
1.7051
3
1.6556
3
1.6985
3
1.6968
3
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.