return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for Ga-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 PM3 1.7393
5
PM6 1.7367
5
composite G2 1.7156
5
G3 1.7126
5
G3B3 1.7416
5
G4 1.7373
5
CBS-Q 1.7330
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.5590
5
1.6835
5
1.7139
5
1.7449
5
1.7148
5
1.7148
5
1.7233
5
1.7226
5
1.7226
5
1.7133
5
1.7200
5
1.7339
5
1.7130
5
1.7171
2
1.7222
5
1.7124
5
1.7174
2
ROHF   1.6617
1
1.6902
1
1.7197
1
1.6788
1
1.6788
1
1.6834
1
1.6867
1
1.6867
1
  1.6805
1
1.7022
1
1.6747
1
1.6695
1
1.6821
1
1.6722
1
1.6694
1
density functional LSDA 1.5355
5
1.7207
5
1.7207
5
1.7518
5
1.7285
5
1.7285
5
1.7417
5
1.7326
5
1.7326
5
1.7215
5
1.7328
5
1.7431
5
1.7232
5
  1.7387
5
1.7223
5
 
SVWN   1.6719
5
    1.7285
5
1.7285
5
1.7417
5
1.7326
5
1.7326
5
1.7215
5
  1.7431
5
1.7232
5
  1.7387
5
1.7223
5
 
BLYP 1.5625
5
1.7024
5
1.7553
5
1.7897
5
1.7660
5
1.7689
5
1.7863
5
1.7751
5
1.7751
5
1.7589
5
1.7783
5
1.7809
5
1.7673
5
  1.7680
1
1.7517
1
 
B1B95 1.5540
5
1.7287
5
1.7287
5
1.7621
5
1.7366
5
1.7366
5
1.7545
4
1.7424
5
1.7424
5
1.7304
5
1.7416
5
1.7520
5
1.7325
5
  1.7459
5
1.7310
5
 
B3LYP 1.5507
5
1.6919
5
1.7376
5
1.7712
5
1.7470
5
1.7470
5
1.7616
5
1.7531
5
1.7531
5
1.7399
5
1.7545
5
1.7610
5
1.7449
5
1.7575
2
1.7584
5
1.7453
5
1.7585
2
B3LYPultrafine   1.6799
1
    1.7467
5
1.7336
1
1.7416
1
1.7396
1
    1.7353
1
1.7607
5
1.7445
5
  1.7581
5
1.7449
5
 
B3PW91 1.5554
5
1.6909
5
1.7347
5
1.7663
5
1.7415
5
1.7415
5
1.7534
5
1.7469
5
1.7469
5
1.7344
5
1.7464
5
1.7564
5
1.7375
5
  1.7259
1
1.7494
2
 
mPW1PW91 1.5529
5
1.6885
5
1.7307
5
1.7624
5
1.7369
5
1.7369
5
1.7487
5
1.7423
5
1.7423
5
1.7305
5
1.7416
5
1.7523
5
1.7329
5
  1.7459
5
1.7323
5
 
M06-2X 1.5459
5
1.6897
5
1.7373
5
1.7607
5
1.7353
5
1.7353
5
1.7463
5
1.7427
5
1.7427
5
1.7315
5
1.7426
5
1.7507
5
1.7339
5
  1.7446
5
1.7338
5
 
PBEPBE 1.5642
5
1.6991
5
1.7496
5
1.7822
5
1.7602
5
1.7602
5
1.7751
5
1.7652
5
1.7652
5
1.7507
5
1.7666
5
1.7735
5
1.7560
5
  1.7719
5
1.7565
5
 
PBEPBEultrafine   1.6839
1
    1.7598
5
1.7455
1
1.7535
1
1.7498
1
    1.7457
1
1.7731
5
1.7555
5
  1.7714
5
1.7560
5
 
PBE1PBE 1.5519
5
1.7311
5
1.7311
5
1.7629
5
1.7372
5
1.7372
5
1.7492
5
1.7426
5
1.7426
5
1.7310
5
1.7421
5
1.7529
5
1.7332
5
  1.7463
5
1.7326
5
 
HSEh1PBE 1.5516
5
1.6881
5
1.7314
5
1.7631
5
1.7379
5
1.7379
5
1.7501
5
1.7432
5
1.7432
5
1.7315
5
1.7429
5
1.7532
5
1.7341
5
  1.7472
5
1.7336
5
 
TPSSh 1.5207
1
1.6783
1
1.7318
1
1.7630
1
1.7290
1
1.7290
1
1.7347
1
1.7329
1
1.7329
1
1.7405
5
1.7275
1
1.7496
1
1.7184
1
1.7110
1
1.7312
1
1.7155
1
1.7109
1
wB97X-D 1.5203
1
1.6714
1
1.7341
5
1.7593
1
1.7387
5
1.7211
1
1.7489
5
1.7262
1
1.7437
5
1.7122
1
1.7423
5
1.7523
5
1.7349
5
1.7043
1
1.7236
1
1.7340
5
1.7040
1
B97D3   1.7108
4
    1.7576
4
      1.7627
4
            1.7551
4
 
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
Moller Plesset perturbation MP2 1.5720
5
1.6952
5
1.7305
5
1.7703
5
1.7513
5
1.7490
5
1.7652
5
1.7536
5
1.7522
5
1.7473
5
1.7385
5
1.7526
5
1.7295
5
1.7273
2
1.7469
5
1.7296
5
1.7261
2
MP2=FULL 1.5712
5
1.6941
5
1.7317
5
1.7616
5
1.7318
5
1.7318
5
1.7463
5
1.7384
5
1.7384
5
1.7302
5
1.7386
5
1.7527
5
1.7262
5
1.7184
2
1.7448
5
1.7254
5
1.7131
2
ROMP2 1.6169
1
1.7133
1
1.7133
1
1.7544
1
1.7187
1
1.7187
1
1.7287
1
1.7226
1
1.7226
1
1.7162
1
1.7018
1
1.7276
1
1.6960
1
  1.7102
1
   
MP3         1.7409
5
  1.7535
5
      1.6966
1
1.7249
1
1.6886
1
       
MP3=FULL   1.6759
1
1.7133
1
1.7459
1
1.6959
1
1.6959
1
1.7016
1
1.7043
1
1.7043
1
1.6957
1
1.6980
1
1.7251
1
1.6877
1
  1.7000
1
1.6836
1
 
MP4   1.6999
5
    1.7546
5
      1.7580
5
  1.7434
5
1.7584
5
1.7326
5
  1.7519
5
1.7345
5
 
MP4=FULL   1.6988
5
    1.7367
5
      1.7439
5
    1.7584
5
1.7291
5
  1.7497
5
1.7298
5
 
B2PLYP 1.5573
1
1.6783
1
1.7228
1
1.7586
1
1.7556
2
1.7235
1
1.7321
1
1.7285
1
1.7285
1
1.7500
2
1.7195
1
1.7390
1
1.7475
2
  1.7224
1
1.7487
2
 
B2PLYP=FULL 1.5563
1
1.6778
1
1.7233
1
1.7552
1
1.7169
1
1.7169
1
1.7249
1
1.7239
1
1.7239
1
1.7125
1
1.7198
1
1.7391
1
1.7100
1
  1.7218
1
1.7080
1
 
B2PLYP=FULLultrafine 1.5575
1
1.6779
1
1.7243
1
1.7547
1
1.7162
1
1.7162
1
1.7242
1
1.7234
1
1.7234
1
1.7119
1
1.7189
1
1.7387
1
1.7090
1
  1.7212
1
1.7064
1
 
Configuration interaction CID   1.6915
5
1.7249
5
1.7647
5
1.7370
5
    1.7398
5
                 
CISD   1.6932
5
1.7270
5
1.7671
5
1.7388
5
    1.7415
5
                 
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
Quadratic configuration interaction QCISD   1.6978
5
1.7341
5
1.7758
5
1.7489
5
1.7492
5
1.7635
5
1.7522
5
1.7522
5
1.7458
5
1.7374
5
1.7549
5
1.7266
5
  1.7446
5
1.7261
5
 
QCISD(T)         1.7510
5
    1.7324
1
    1.7407
5
1.7570
5
1.7301
5
  1.7472
5
1.7307
5
 
QCISD(T)=FULL         1.7084
1
  1.7149
1
        1.7390
1
1.6992
1
1.6834
1
1.7127
1
1.6957
1
1.6778
1
QCISD(TQ)         1.7234
1
  1.7316
1
        1.7373
1
  1.6874
1
1.7120
1
1.6952
1
1.6853
1
QCISD(TQ)=FULL         1.7050
1
                1.6815
1
1.7100
1
1.6936
1
 
Coupled Cluster CCD   1.6937
5
1.7281
5
1.7697
5
1.7435
5
1.7435
5
1.7571
5
1.7466
5
1.7466
5
1.7409
5
1.7327
5
1.7493
5
1.7233
5
  1.7398
5
1.7229
5
 
CCSD         1.7460
5
        1.7506
2
1.7351
5
1.7525
5
1.7251
5
1.7234
2
1.7420
5
1.7244
5
1.7220
2
CCSD=FULL         1.7293
5
        1.7337
2
1.7357
5
1.7526
5
1.7227
5
1.7165
2
1.7402
5
1.7210
5
1.7116
2
CCSD(T)         1.7500
5
1.7251
1
  1.7303
1
    1.7397
5
1.7560
5
1.7294
5
1.7291
2
1.7462
5
1.7298
5
1.7279
2
CCSD(T)=FULL         1.7326
5
          1.7404
5
1.7561
5
1.7267
5
1.7216
2
1.7443
5
1.7262
5
1.7168
2
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

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 1.7368
5
  1.7371
5
  1.6916
5
1.7572
5
density functional B3LYP 1.7680
5
  1.7693
5
  1.7175
5
1.7768
5
wB97X-D 1.7557
1
  1.7566
1
  1.6888
1
1.7611
1
Moller Plesset perturbation MP2 1.7589
5
  1.7589
5
  1.7256
5
1.7816
5
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.