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III.G.1.a.

Comparison of levels of theory for F-O


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 1.2663
3
PM3 1.3753
9
PM6 1.4396
9
composite G2 1.3563
9
G3 1.5150
11
G3B3 1.4218
11
G4 1.3879
10
CBS-Q 1.4880
11

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.4271
11
1.6099
10
1.6099
10
1.6265
9
1.4959
23
1.3557
10
1.5342
11
1.5239
10
1.5047
11
1.3400
10
1.6563
6
1.5393
11
1.4943
11
1.3428
10
1.3415
9
1.3485
10
1.5473
11
1.3384
5
ROHF   1.4130
1
1.4130
1
  1.3249
1
1.3249
1
1.3270
1
1.3100
1
        1.3218
1
1.3125
1
       
density functional LSDA 1.4448
9
1.4845
9
1.4845
9
1.4933
8
1.4245
8
1.4245
8
1.4372
8
1.4382
8
1.4383
8
1.4121
8
  1.5698
2
1.4324
8
1.4274
8
  1.4322
8
1.5543
2
 
SVWN   1.4760
11
    1.4339
10
1.5253
2
1.4379
11
1.5753
2
1.5753
2
1.5146
2
    1.5536
2
1.5486
2
  1.5602
2
1.5543
2
 
BLYP 1.5521
11
1.5129
11
1.5129
11
1.5400
11
1.4802
11
1.4802
11
1.4800
10
1.4790
10
1.4973
11
1.4693
11
  1.6419
2
1.4898
11
1.4871
11
  1.4760
6
   
B1B95 1.3985
11
1.4675
11
1.4675
11
1.5025
11
1.4121
11
1.4144
11
1.4265
11
1.4397
11
1.4397
11
1.4017
11
  1.4873
2
1.4251
11
1.4114
11
1.3551
2
1.4221
11
1.4119
5
1.3507
2
B3LYP 1.5548
11
1.4790
11
1.4791
11
1.5157
11
1.4337
11
1.4338
11
1.4487
11
1.4600
11
1.4520
5
1.4214
11
1.4324
6
1.4489
11
1.4260
10
1.4197
10
1.4272
7
1.4471
10
1.4416
10
1.3879
5
B3LYPultrafine         1.4337
11
  1.4739
4
            1.4129
3
    1.5389
11
 
B3PW91 1.4024
5
1.4730
11
1.4730
11
1.5065
11
1.4227
11
1.4227
11
1.4344
11
1.4447
11
1.4397
5
1.4102
11
  1.5171
2
1.4326
11
1.4066
10
  1.4255
6
   
mPW1PW91 1.3960
5
1.4659
11
1.4647
5
1.5073
11
1.4124
11
1.3993
10
1.4251
11
1.4432
11
1.4435
11
1.3998
11
  1.4890
2
1.4048
10
1.4144
10
  1.4397
8
1.4795
2
 
M06-2X 1.3952
2
1.4665
2
1.4665
2
1.4751
2
1.3921
11
1.4204
2
1.4317
2
1.4210
2
1.4210
2
1.4069
2
  1.4239
2
1.4276
2
1.4187
2
  1.4263
2
1.4202
2
 
PBEPBE 1.4256
5
1.5014
11
1.5060
5
1.5390
5
1.4610
11
1.4610
11
1.4767
11
1.4762
11
1.4763
11
1.4500
11
1.4490
6
1.6194
2
1.4652
9
1.4650
11
1.3873
2
1.6170
2
1.4770
6
1.3820
2
PBEPBEultrafine         1.4427
9
  1.4550
1
                     
PBE1PBE         1.3988
9
                         
HSEh1PBE 1.4092
2
1.4866
2
1.4866
2
1.5318
2
1.4138
11
1.4699
2
1.4981
2
1.4988
2
1.4988
2
1.4570
2
  1.4960
2
1.4972
2
1.4806
2
  1.4988
2
1.4858
2
 
TPSSh         1.4069
11
  1.4103
11
            1.4026
11
       
Moller Plesset perturbation MP2 1.3993
6
1.4805
12
1.4675
12
1.4993
12
1.5146
15
1.4389
12
1.4553
18
1.4464
12
1.5585
12
1.4117
8
  1.5400
12
1.4352
12
1.4084
14
1.4334
6
1.4794
10
1.4302
7
1.3751
4
MP2=FULL 1.3993
6
1.4715
10
1.4761
6
1.4984
6
1.4349
15
1.4248
12
1.4764
12
1.4454
12
1.5000
6
1.4237
6
  1.5661
3
1.4426
10
1.4185
9
1.4309
6
1.5212
11
1.5199
3
1.3887
3
MP3         1.5232
11
  1.3988
11
                     
MP3=FULL         1.3984
11
  1.4010
11
                     
MP4   1.4869
5
    1.4515
10
    1.4701
2
1.3972
3
        1.5587
8
       
B2PLYP         1.4142
9
                1.3983
9
       
B2PLYP=FULLultrafine         1.4221
3
                         
Configuration interaction CID   1.4508
5
1.4508
5
1.4565
5
1.4002
11
    1.3659
7
                   
CISD   1.4717
6
1.4672
5
1.4746
5
1.3923
11
1.4255
1
  1.3746
5
                   
Quadratic configuration interaction QCISD   1.5085
11
1.5013
5
1.5308
5
1.4319
9
1.4431
5
1.4576
10
1.4143
9
1.4194
8
1.4135
4
  1.4727
2
1.4488
10
1.4183
9
  1.5011
2
1.4572
2
 
QCISD(T)         1.4293
9
    1.4042
2
      1.5923
2
1.5220
4
1.4594
4
  1.5220
4
1.4731
4
 
Coupled Cluster CCD   1.4709
5
1.4709
5
1.4843
5
1.4199
11
1.4116
5
1.4181
5
1.3969
6
1.3906
4
1.3821
4
  1.4379
2
1.4297
9
1.3835
4
  1.4063
4
1.3840
4
 
CCSD         1.4315
10
    1.3866
2
        1.4887
2
1.4441
2
       
CCSD(T)   1.5260
1
    1.4621
10
1.4274
4
1.4691
1
1.4005
2
1.4442
1
  1.3501
1
1.5786
2
1.4855
6
1.4412
9
1.4539
4
1.4831
6
1.3907
4
1.3753
2
CCSD(T)=FULL         1.4707
4
            1.5761
2
1.6431
2
1.5213
2
1.4516
4
1.6269
2
1.5419
2
1.3726
2

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 2.0222
9
1.3590
10
2.0220
9
1.3583
10
1.9981
9
2.0001
9
density functional B1B95 1.5192
6
1.4214
6
       
B3LYP 1.4726
10
1.4269
10
1.4737
10
1.4267
10
1.4776
10
1.4779
10
Moller Plesset perturbation MP2 1.4942
11
1.4391
11
1.4934
11
1.4396
11
1.4822
11
1.4977
11
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.