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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 1.6882
1
PM6 1.8179
10
composite G2 1.6819
10
G3 1.7266
2
G3B3 1.7288
10
G4 1.7146
10
CBS-Q 1.7049
10

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 1.7067
10
1.6842
10
1.6975
10
1.7253
10
1.6787
16
1.6823
10
1.6830
10
1.6942
10
1.6942
10
1.6608
10
1.6812
10
1.7061
10
1.6731
10
1.7066
1
1.6975
10
1.6740
10
1.7067
1
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
    1.7498
1
1.7155
1
  1.7454
1
1.7173
1
 
density functional LSDA 1.7515
10
1.7162
10
1.7162
10
1.7525
10
1.7084
10
1.7084
10
1.7151
10
1.7265
10
1.7265
10
1.6828
10
1.7469
1
1.7306
10
1.7065
10
  1.7316
10
1.7085
10
 
SVWN   1.6985
6
    1.7001
6
1.7367
1
1.7053
6
1.7553
1
1.7553
1
1.7084
1
  1.7572
1
1.7331
1
  1.7605
1
1.7355
1
 
BLYP 1.7796
10
1.7396
10
1.7503
10
1.7904
10
1.7441
10
1.7441
10
1.7548
10
1.7698
10
1.7698
10
1.7191
10
1.7929
1
1.7693
10
1.7480
10
       
B1B95 1.7468
10
1.7170
10
1.7170
10
1.7523
10
1.7079
10
1.7079
10
1.7128
10
1.7264
10
1.7264
10
1.6845
10
1.7494
1
1.7304
10
1.7045
10
  1.7288
10
1.7063
10
 
B3LYP 1.7540
10
1.7168
10
1.7282
10
1.7647
10
1.7228
11
1.7200
10
1.7275
10
1.7405
10
1.7405
10
1.6961
10
1.7318
10
1.7438
10
1.7196
10
1.7490
1
1.7446
10
1.7220
10
1.7498
1
B3LYPultrafine         1.7198
10
            1.7727
1
1.7504
1
  1.7773
1
1.7220
10
 
B3PW91 1.7549
10
1.7147
10
1.7254
10
1.7598
10
1.7151
10
1.7151
10
1.7203
10
1.7341
10
1.7341
10
1.6909
10
1.7556
1
1.7382
10
1.7122
10
       
mPW1PW91 1.7490
10
1.7097
10
1.7205
10
1.7543
10
1.7100
10
1.7100
10
1.7149
10
1.7279
10
1.7279
10
1.6861
10
1.7500
1
1.7328
10
1.7062
10
  1.7309
10
1.7080
10
 
M06-2X 1.7134
1
1.7297
1
1.7400
1
1.7821
1
1.6950
6
1.7333
1
1.7432
1
1.7557
1
1.7557
1
1.7115
1
1.7470
1
1.7563
1
1.7341
1
  1.7574
1
1.7365
1
 
PBEPBE 1.7768
10
1.7338
10
1.7433
10
1.7811
10
1.7348
10
1.7348
10
1.7434
10
1.7580
10
1.7580
10
1.7100
10
1.7789
1
1.7592
10
1.7353
10
  1.7613
10
1.7383
10
 
PBEPBEultrafine         1.7622
1
            1.7854
1
1.7629
1
  1.7898
1
1.7662
1
 
PBE1PBE 1.7268
1
1.7470
1
1.7470
1
1.7889
1
1.7097
10
1.7395
1
1.7499
1
1.7600
1
1.7600
1
1.7137
1
1.7501
1
1.7622
1
1.7360
1
  1.7634
1
1.7386
1
 
HSEh1PBE 1.7267
1
1.7374
1
1.7482
1
1.7905
1
1.7025
6
1.7414
1
1.7520
1
1.7620
1
1.7620
1
1.7156
1
1.7523
1
1.7639
1
1.7383
1
  1.7653
1
1.7410
1
 
TPSSh         1.8058
10
  1.8113
10
          1.8057
10
       
Moller Plesset perturbation MP2 1.7323
10
1.7077
10
1.7210
10
1.7613
10
1.7227
15
1.7148
10
1.7236
10
1.7273
10
1.7273
10
1.6909
10
1.7172
10
1.7344
10
1.7092
14
1.7284
1
1.7360
10
1.7228
5
1.7250
1
MP2=FULL 1.7322
10
1.7071
10
1.7207
10
1.7593
10
1.7157
13
1.7108
10
1.7189
10
1.7262
10
1.7262
10
1.6767
10
1.7532
1
1.7332
10
1.7042
13
1.7238
1
1.7334
10
1.7144
5
1.7153
1
ROMP2 1.7351
1
1.7513
1
1.7513
1
1.8035
1
1.7498
1
1.7498
1
1.7690
1
1.7681
1
1.7681
1
1.7240
1
  1.7697
1
1.7364
1
  1.7789
1
   
MP3         1.7066
10
  1.8035
10
                   
MP3=FULL         1.8023
10
  1.8070
10
                   
MP4   1.7107
7
    1.7192
10
      1.7302
7
  1.7643
1
1.7755
1
1.7017
7
  1.7831
1
1.7475
1
 
MP4=FULL   1.7496
1
    1.7510
1
      1.7714
1
    1.7744
1
1.7358
1
  1.7808
1
1.7391
1
 
B2PLYP         1.6986
5
              1.8193
8
       
Configuration interaction CID   1.6975
10
1.7106
10
1.7452
10
1.6985
10
    1.7062
10
                 
CISD   1.6992
10
1.7122
10
1.7469
10
1.6995
10
    1.7075
10
                 
Quadratic configuration interaction QCISD   1.7079
10
1.7228
10
1.7607
10
1.7131
10
1.7131
10
1.7198
10
1.7244
10
1.7244
10
1.7064
5
1.7560
1
1.7336
10
1.6950
10
  1.7551
5
1.7384
2
 
QCISD(T)         1.7160
10
          1.7608
1
1.7375
10
1.7004
10
  1.7781
1
1.7426
1
 
Coupled Cluster CCD   1.7034
10
1.7174
10
1.7550
10
1.7087
10
1.7087
10
1.7144
10
1.7187
10
1.7187
10
1.6832
10
1.7474
1
1.7284
10
1.6907
10
  1.7260
10
1.6927
10
 
CCSD         1.7108
10
          1.7510
1
1.7314
10
1.6931
10
1.7236
1
1.7686
1
1.7321
1
1.7200
1
CCSD=FULL         1.7430
1
          1.7512
1
1.7670
1
1.7251
1
1.7193
1
1.7670
1
1.7250
1
1.7113
1
CCSD(T)         1.7152
10
          1.7595
1
1.7367
10
1.6995
10
1.7321
1
1.7584
5
1.7229
5
1.7288
1
CCSD(T)=FULL         1.7294
5
          1.7598
1
1.7353
10
1.6957
10
1.7276
1
1.7560
5
1.7149
5
1.7190
1

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 1.7535
10
  1.7538
10
  1.7453
10
1.7393
10
density functional B3LYP 1.7973
10
  1.7981
10
  1.7876
10
1.7808
10
Moller Plesset perturbation MP2 1.8093
10
  1.8090
10
  1.7960
10
1.7906
10
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.