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Comparison of levels of theory for As-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 1.6629
5
PM6 1.8130
13
composite G2 1.6696
13
G3 1.6678
5
G3B3 1.7145
13
G3MP2 1.7301
1
G4 1.7005
13
CBS-Q 1.6919
13

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 1.7043
13
1.6749
13
1.6867
13
1.7149
13
1.6699
13
1.6699
13
1.6696
13
1.6793
13
1.6793
13
1.6480
13
1.6129
3
1.6664
13
1.7497
14
1.6923
13
1.6586
13
1.6490
5
1.6831
13
1.6594
13
1.6492
5
ROHF   1.7193
1
1.7334
1
1.7730
1
1.7231
1
1.7231
1
1.7315
1
1.7426
1
1.7426
1
    1.7295
1
  1.7498
1
1.7155
1
1.7127
1
1.7454
1
1.7173
1
1.7132
1
density functional LSDA 1.7427
13
1.7032
12
1.7062
13
1.7422
13
1.6967
13
1.6967
13
1.7018
13
1.7120
13
1.7120
13
1.6707
13
1.6463
3
1.6914
5
1.6440
3
1.7175
13
1.6922
13
  1.7175
13
1.6940
13
 
BLYP 1.7706
13
1.7289
13
1.7389
13
1.7790
13
1.7875
13
1.7309
13
1.7395
13
1.7535
13
1.7535
13
1.7055
13
1.6801
3
1.7311
5
1.6775
3
1.7547
13
1.7318
13
  1.7040
3
1.6796
3
 
B1B95 1.7396
13
1.6711
3
1.7065
13
1.7416
13
1.6955
13
1.6955
13
1.6990
13
1.7111
13
1.7111
13
1.6716
13
1.6423
3
1.6899
5
1.6395
3
1.7166
13
1.6895
13
  1.7139
13
1.6948
13
 
B3LYP 1.7465
13
1.7069
13
1.7174
13
1.7538
13
1.7074
13
1.7074
13
1.7131
13
1.7249
13
1.7249
13
1.6830
13
1.6552
3
1.7157
13
1.7708
14
1.7297
13
1.7043
13
1.6913
5
1.7293
13
1.7064
13
1.6918
5
B3LYPultrafine   1.6921
4
    1.7073
13
1.6871
4
1.6912
4
1.6989
4
  1.6393
3
1.6552
3
1.6892
4
1.6526
3
1.7195
5
1.6929
5
  1.7193
5
1.7064
13
 
B3PW91 1.7473
13
1.7048
13
1.7145
13
1.7490
13
1.7026
13
1.7026
13
1.7062
13
1.7187
13
1.7187
13
1.6780
13
1.6491
3
1.6965
5
1.6463
3
1.7243
13
1.6971
13
  1.6719
3
1.6926
6
 
mPW1PW91 1.7419
13
1.7001
13
1.7098
13
1.7437
13
1.6976
13
1.6976
13
1.7011
13
1.7127
13
1.7127
13
1.6733
13
1.6442
3
1.6913
5
1.6414
3
1.7191
13
1.6913
13
  1.7161
13
1.6929
13
 
M06-2X 1.7138
5
1.6908
5
1.7061
14
1.7358
5
1.6864
10
1.6855
5
1.6891
5
1.6993
5
1.6994
5
1.6869
8
1.6413
3
1.6887
5
1.6383
3
1.7051
5
1.6988
8
  1.7024
5
1.7002
8
 
PBEPBE 1.7678
13
1.7234
13
1.7322
13
1.7700
13
1.7219
13
1.7220
13
1.7286
13
1.7421
13
1.7422
13
1.6967
13
1.6703
3
1.7194
5
1.7799
14
1.7449
13
1.7197
13
  1.7457
13
1.7223
13
 
PBEPBEultrafine   1.7070
4
    1.7129
5
1.7006
4
1.7048
4
1.7144
4
  1.6526
3
1.6703
3
1.7048
4
1.6678
3
1.7330
5
1.7066
5
  1.7336
5
1.7091
5
 
PBE1PBE 1.7223
5
1.6745
3
1.7038
5
1.7411
5
1.6974
13
1.6902
5
1.6941
5
1.7020
5
1.7021
5
1.6645
5
1.6443
3
1.6915
5
1.6417
3
1.7095
5
1.6803
5
  1.7068
5
1.6821
5
 
HSEh1PBE 1.7223
5
1.6962
10
1.7047
5
1.7424
5
1.6931
10
1.6917
5
1.6964
10
1.7036
5
1.7037
5
1.6659
5
1.6457
3
1.6932
5
1.6431
3
1.7109
5
1.6859
10
  1.7084
5
1.6839
5
 
TPSSh 1.7278
3
1.6934
4
1.7008
4
1.7378
4
1.7735
13
1.6871
4
1.7774
13
1.6981
4
1.6729
3
1.7616
13
1.6542
3
1.6869
4
1.6512
3
1.7051
4
1.7700
13
1.6499
3
1.7021
4
1.6777
4
1.6501
3
wB97X-D 1.7190
3
1.6679
3
1.7740
14
1.7080
3
1.7674
14
1.6569
3
1.7717
14
1.6624
3
1.7764
14
1.6316
3
1.6450
3
1.7700
14
1.6422
3
1.7756
14
1.7640
14
1.6405
3
1.6672
3
1.7649
14
1.6406
3
B97D3 1.7359
3
1.7815
14
1.6905
3
1.7292
3
1.7790
14
1.6748
3
1.7835
14
1.6828
3
1.7902
14
1.6466
3
1.7792
14
1.6707
3
1.6606
3
1.6925
3
1.7762
14
1.6590
3
1.6877
3
1.7201
14
1.6590
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
Moller Plesset perturbation MP2 1.7289
13
1.6983
13
1.7104
13
1.7506
13
1.7700
14
1.7023
13
1.7092
13
1.7755
14
1.7119
13
1.6850
13
1.6466
3
1.7014
13
1.7626
14
1.7204
13
1.6913
13
1.6726
5
1.7209
13
1.6995
8
1.6701
5
MP2=FULL 1.7287
13
1.6977
13
1.7102
13
1.7486
13
1.7022
13
1.6985
13
1.7047
13
1.7110
13
1.7108
13
1.6738
13
1.6415
3
1.6923
5
1.6390
3
1.7193
13
1.6880
13
1.6668
5
1.7184
13
1.6944
8
1.6605
5
ROMP2 1.7354
1
  1.7513
1
1.8036
1
1.7498
1
1.7498
1
1.7690
1
1.7680
1
1.7680
1
1.7242
1
  1.7603
1
  1.7697
1
1.7364
1
  1.7789
1
   
MP3         1.6944
13
  1.7684
13
      1.6353
3
1.6656
4
1.6281
3
1.6915
4
1.6516
4
       
MP3=FULL   1.6629
3
1.6704
3
1.7075
3
1.7672
13
1.6495
3
1.7703
13
1.6502
3
1.6492
3
1.6158
3
1.6305
3
1.6657
4
1.6278
3
1.6907
4
1.6485
4
  1.6584
3
1.6224
3
 
MP4   1.7107
7
    1.7192
10
      1.7302
7
    1.7675
2
  1.7772
2
1.7017
7
  1.7867
2
1.7500
2
 
MP4=FULL   1.7482
2
    1.7526
2
      1.7741
2
        1.7761
2
1.7377
2
  1.7841
2
1.7415
2
 
B2PLYP 1.7213
4
1.6884
4
1.6966
4
1.7371
4
1.7026
12
1.6840
4
1.6885
4
1.6939
4
1.6937
4
1.6888
7
1.6506
3
1.6835
4
1.6464
3
1.7021
4
1.7700
12
  1.7009
4
1.6949
7
 
B2PLYP=FULL 1.7212
4
1.6882
4
1.6966
4
1.7363
4
1.6834
4
1.6828
4
1.6874
4
1.6936
4
1.6934
4
1.6544
4
1.6491
3
1.6836
4
1.6464
3
1.7018
4
1.6701
4
  1.7003
4
1.6718
4
 
B2PLYP=FULLultrafine 1.7180
3
1.6703
3
1.6779
3
1.7153
3
1.6609
3
1.6608
3
1.6609
3
1.6674
3
1.6671
3
1.6324
3
1.6491
3
1.6561
3
1.6464
3
1.6783
3
1.6447
3
  1.6736
3
1.6454
3
 
Configuration interaction CID   1.6884
13
1.7001
13
1.7351
13
1.6864
13
    1.6915
13
    1.6255
3
  1.6185
3
1.6586
3
1.6177
3
       
CISD   1.6899
13
1.7016
13
1.7367
13
1.6873
13
    1.6927
13
    1.6262
3
  1.6191
3
1.6596
3
1.6183
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
Quadratic configuration interaction QCISD   1.6988
13
1.7122
13
1.7505
13
1.7044
13
1.7006
13
1.7057
13
1.7093
13
1.7091
13
1.6913
8
1.6415
3
1.6905
5
1.6342
3
1.7197
13
1.6873
13
  1.7220
8
1.6968
8
 
QCISD(T)         1.7160
10
            1.7632
2
  1.7374
10
1.7004
10
  1.7807
2
1.7444
2
 
QCISD(T)=FULL         1.7521
1
  1.7681
1
            1.7771
1
1.7359
1
1.7321
1
1.7812
1
1.7390
1
1.7244
1
QCISD(TQ)         1.7535
1
  1.7687
1
            1.7763
1
1.7374
1
1.7330
1
1.7793
1
1.7428
1
 
QCISD(TQ)=FULL         1.7498
1
  1.7642
1
            1.7750
1
1.7338
1
1.7293
1
1.7773
1
1.7350
1
 
Coupled Cluster CCD   1.6944
13
1.7069
13
1.7450
13
1.7007
13
1.6962
13
1.7004
13
1.7038
13
1.7035
13
1.6706
13
1.6373
3
1.6844
5
1.6299
3
1.7146
13
1.6763
13
  1.7112
13
1.6780
13
 
CCSD         1.7026
13
        1.6792
6
1.6397
3
1.6875
5
1.6324
3
1.7176
13
1.6857
13
1.6657
5
1.7075
5
1.6948
8
1.7226
2
CCSD=FULL         1.7060
8
        1.6720
6
1.6348
3
1.6876
5
1.6321
3
1.7100
5
1.6905
8
1.6604
5
1.7059
5
1.6903
8
1.7135
2
CCSD(T)         1.7152
10
            1.7617
2
  1.7367
10
1.6995
10
1.7335
2
1.7584
5
1.7229
5
1.7308
2
CCSD(T)=FULL         1.7294
5
            1.7622
2
  1.7353
10
1.6958
10
1.7276
1
1.7560
5
1.7149
5
1.7190
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

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         1.7403
13
  1.7405
13
  1.7323
13
1.7266
13
density functional B3LYP         1.7839
13
  1.7846
13
  1.7740
13
1.7676
13
wB97X-D         1.7308
3
  1.7315
3
  1.7233
3
1.7170
3
Moller Plesset perturbation MP2         1.7948
13
  1.7944
13
  1.7818
13
1.7766
13
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.