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Comparison of levels of theory for Mg-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 2.0872
4
PM3 1.7624
4
PM6 1.8348
5
composite G2 1.7331
5
G3 1.7331
5
G3B3 1.7477
5
G4 1.7475
5
CBS-Q 1.7458
5

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
hartree fock HF 1.6927
4
1.7275
5
1.7084
5
1.7632
5
1.7317
5
1.7317
5
1.7534
5
1.7571
5
1.7556
4
1.7337
5
1.7443
1
1.7614
5
1.7338
5
1.7491
4
1.7411
4
1.7351
4
1.7465
4
1.7402
4
1.7349
4
ROHF   1.7294
1
1.7119
1
  1.7356
1
1.7356
1
1.7604
1
1.7631
1
                     
density functional LSDA 1.7010
5
1.7103
4
1.7103
4
1.7739
5
1.7367
5
1.7357
4
1.7665
4
1.7648
5
1.7634
4
1.7366
4
  1.7435
3
  1.7537
4
1.7503
4
1.7524
2
1.7582
4
1.7514
4
1.7530
2
BLYP 1.7272
4
1.7682
5
1.7336
5
1.8004
5
1.7515
5
1.7633
5
1.7998
5
1.7919
5
1.7904
4
1.7634
4
  1.7729
3
  1.7780
4
1.7810
4
    1.7294
1
 
B1B95 1.7093
4
  1.7171
4
1.7773
4
1.7434
4
1.7434
4
1.7728
4
1.7704
4
1.7704
4
1.7454
4
  1.7484
3
  1.7600
4
1.7582
4
1.7625
2
1.7766
2
1.7602
4
1.8277
1
B3LYP 1.7138
4
1.7491
5
1.7201
5
1.7826
5
1.7478
5
1.7478
5
1.7804
5
1.7758
5
1.7743
4
1.7495
5
  1.7852
5
1.7506
5
1.7631
4
1.7636
4
1.7594
4
1.7709
4
1.7666
4
1.7601
4
B3LYPultrafine   1.7161
1
    1.7461
4
1.7033
1
1.7225
1
1.7300
1
      1.7278
1
  1.7424
3
1.7395
3
  1.7434
3
1.7454
4
 
B3PW91 1.7129
4
1.7506
5
1.7231
5
1.7830
5
1.7482
5
1.7482
5
1.7782
5
1.7762
5
1.7748
4
1.7497
5
  1.7530
3
  1.7647
4
1.7623
4
       
mPW1PW91 1.7094
4
1.7456
5
1.7186
4
1.7776
4
1.7445
5
1.7445
5
1.7742
5
1.7724
5
1.7710
4
1.7452
4
  1.7490
3
  1.7613
4
1.7583
4
  1.7388
3
1.7349
3
 
M06-2X 1.6698
3
1.7211
3
1.7122
5
1.7477
3
1.7375
5
1.7163
3
1.7372
3
1.7398
3
1.7398
3
1.7182
3
  1.7399
3
  1.7324
3
1.7268
3
  1.7314
3
1.7265
3
 
PBEPBE 1.7230
4
1.7659
4
1.7324
4
1.7972
4
1.7600
4
1.7600
4
1.7934
4
1.7875
4
1.7875
4
1.7612
4
  1.7685
3
1.7589
5
1.7771
4
1.7765
4
1.7818
2
1.7578
3
1.7542
3
1.7843
2
PBEPBEultrafine   1.7330
1
    1.7392
3
1.7182
1
1.7375
1
1.7449
1
      1.7429
1
  1.7567
3
1.7528
3
  1.7573
3
1.7540
3
 
PBE1PBE 1.6739
3
  1.7032
3
1.7579
3
1.7446
5
1.7232
3
1.7464
3
1.7486
3
1.7486
3
1.7246
3
  1.7489
3
  1.7412
3
1.7349
3
  1.7390
3
1.7350
3
 
HSEh1PBE 1.6741
3
1.7459
5
1.7033
3
1.7579
3
1.7447
5
1.7233
3
1.7745
5
1.7488
3
1.7488
3
1.7247
3
  1.7494
3
  1.7410
3
1.7600
5
  1.7393
3
1.7355
3
 
TPSSh   1.7209
1
1.6972
1
1.7477
1
1.7433
5
1.7083
1
1.7619
5
1.7349
1
  1.7451
5
  1.7304
1
  1.7283
1
1.7525
5
  1.7163
1
1.7120
1
 
wB97X-D     1.7248
5
  1.7404
5
  1.7590
5
  1.7605
5
    1.7620
5
  1.7590
5
1.7511
5
    1.7514
5
 
B97D3   1.7578
5
    1.7535
5
  1.7707
5
  1.7718
5
  1.7598
5
      1.7625
5
    1.7864
5
 
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
Moller Plesset perturbation MP2 1.6955
4
1.7458
5
1.7227
5
1.7875
5
1.7474
5
1.7552
5
1.7910
5
1.7629
5
1.7764
4
1.7592
5
  1.7920
5
1.7551
5
1.7702
4
1.7680
4
1.7671
5
1.7841
5
1.7759
4
1.7707
5
MP2=FULL 1.6981
4
1.7469
5
1.7230
4
1.7876
4
1.7531
5
1.7531
5
1.7874
5
1.7778
5
1.7767
4
1.7529
4
  1.7600
3
  1.7705
4
1.7617
4
1.7573
5
1.7610
4
1.7374
3
1.7480
4
MP3         1.7469
4
  1.7443
5
        1.7202
1
  1.7186
1
1.7032
1
       
MP3=FULL         1.7386
5
  1.7570
5
        1.7188
1
  1.7183
1
1.6989
1
       
MP4   1.7519
4
    1.7579
5
    1.7841
1
1.7791
4
    1.7623
3
  1.7535
3
1.7694
5
  1.7606
3
1.7536
3
 
MP4=FULL   1.7391
3
    1.7351
3
      1.7581
3
        1.7534
3
1.7401
3
  1.7559
3
1.7385
3
 
B2PLYP 1.6513
1
1.7149
1
1.6913
1
1.7447
1
1.7545
3
1.7047
1
1.7249
1
1.7303
1
1.7303
1
1.7030
1
  1.7284
1
  1.7237
1
1.7537
3
  1.7161
1
1.7112
1
 
B2PLYP=FULL 1.6521
1
1.7152
1
1.6917
1
1.7449
1
1.7039
1
1.7039
1
1.7239
1
1.7304
1
1.7304
1
1.7003
1
  1.7280
1
  1.7237
1
1.7102
1
  1.7144
1
1.7070
1
 
Configuration interaction CID   1.7395
4
1.7165
4
1.7790
4
1.7469
5
    1.7683
5
                     
CISD   1.7419
4
1.7184
4
1.7811
4
1.7483
5
    1.7682
4
                     
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
Quadratic configuration interaction QCISD   1.7474
5
1.7224
4
1.7873
4
1.7539
5
1.7532
4
1.7865
5
1.7756
5
1.7756
5
1.7548
4
  1.7559
3
  1.7700
5
1.7622
4
  1.7526
3
1.7438
3
 
QCISD(T)         1.7543
5
    1.7819
1
      1.7583
3
  1.7700
4
1.7643
4
  1.7799
4
1.7721
4
 
QCISD(T)=FULL         1.7078
1
  1.7274
1
            1.7288
1
1.7088
1
1.6995
1
1.7179
1
1.7007
1
1.6912
1
QCISD(TQ)         1.7069
1
  1.7266
1
            1.7256
1
1.7106
1
1.7050
1
1.7195
1
1.7122
1
1.7055
1
QCISD(TQ)=FULL         1.7045
1
  1.7233
1
            1.7255
1
1.7064
1
1.6974
1
1.7145
1
1.6977
1
1.6880
1
Coupled Cluster CCD   1.7416
4
1.7179
4
1.7822
4
1.7499
5
1.7492
4
1.7799
4
1.7717
5
1.7705
4
1.7511
4
  1.7521
3
  1.7650
4
1.7593
4
  1.7731
4
1.7644
4
 
CCSD         1.7516
5
    1.7786
1
  1.7042
1
  1.7541
3
  1.7468
3
1.7383
3
1.7338
3
1.7500
3
1.7418
3
1.7353
3
CCSD=FULL         1.7282
3
        1.6956
1
  1.7532
3
  1.7467
3
1.7322
3
1.7253
3
1.7454
3
1.7274
3
1.7123
3
CCSD(T)         1.7392
4
1.7567
1
  1.7812
1
      1.7577
3
  1.7695
4
1.7637
4
1.7383
3
1.7792
4
1.7713
4
1.7405
3
CCSD(T)=FULL         1.7509
4
            1.7568
3
  1.7495
3
1.7355
3
1.7294
3
1.7493
3
1.7322
3
1.7168
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

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         1.8214
4
1.7646
4
1.7727
4
1.7397
4
1.7650
4
1.7909
4
density functional B1B95           1.7951
1
       
B3LYP         1.8262
4
1.7773
4
1.7980
4
1.7638
4
1.7723
4
1.8126
4
Moller Plesset perturbation MP2         1.8446
4
1.7944
4
1.8052
4
1.7716
4
1.7855
4
1.8245
4
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.