National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.1.a.

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.