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Comparison of levels of theory for Be-S


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 PM6 1.8316
3
composite G2 1.7324
1
G3 1.7324
1
G3B3 1.7502
1
G4 1.8037
3
CBS-Q 1.7347
1

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 cc-pV(T+d)Z
hartree fock HF   1.7596
1
1.7388
1
1.7649
1
1.7981
3
1.7324
1
1.7328
1
1.7287
1
1.7290
1
1.7307
1
1.7251
1
1.8070
3
1.7838
3
1.7360
1
  1.7249
1
  1.7287
1
1.7255
1
1.7264
1
ROHF         1.8393
1
                             
density functional LSDA 1.6843
1
1.7673
1
1.7541
1
1.7738
1
1.7489
1
1.7489
1
1.7486
1
1.7398
1
1.7398
1
1.7448
1
      1.7537
1
1.7383
1
  1.7502
1
     
BLYP   1.7845
1
1.7706
1
1.7919
1
1.8013
3
1.7667
1
1.7666
1
1.7588
1
1.7589
1
1.7631
1
      1.7703
1
    1.7680
1
     
B1B95 1.6777
1
  1.7502
1
1.7721
1
1.7434
1
1.7459
1
1.7455
1
1.7393
1
1.7393
1
1.7429
1
      1.7502
1
1.7360
1
  1.7466
1
     
B3LYP 1.6813
1
1.7703
1
1.7547
1
1.7770
1
1.7502
1
1.7502
1
1.7502
1
1.7431
1
  1.7471
1
1.7388
1
1.8157
3
1.7865
3
1.7535
1
  1.7375
1
  1.7414
1
1.7379
1
1.7396
1
B3LYPultrafine         1.7502
1
                        1.7980
3
   
B3PW91   1.7699
1
1.7543
1
1.7751
1
1.7481
1
1.7481
1
1.7476
1
1.7417
1
  1.7451
1
            1.7507
1
     
mPW1PW91 1.6626
1
1.7671
1
  1.7723
1
1.7449
1
1.7449
1
1.7445
1
1.7389
1
1.7390
1
1.7422
1
            1.7478
1
     
M06-2X     1.8028
3
  1.7983
3
                             
PBEPBE   1.7821
1
    1.7624
1
1.7624
1
1.7620
1
1.7557
1
1.7557
1
1.7593
1
1.7514
1
  1.7941
3
1.7671
1
1.7539
1
        1.7521
1
PBEPBEultrafine         1.7624
1
                             
PBE1PBE         1.8031
3
                             
HSEh1PBE   1.8300
3
    1.8038
3
  1.8018
3
              1.7951
3
         
TPSSh         1.7938
3
  1.7919
3
    1.7910
3
        1.7859
3
         
wB97X-D     1.7976
3
  1.7920
3
  1.7904
3
  1.7870
3
    1.7968
3
  1.7904
3
1.7844
3
    1.7846
3
   
B97D3   1.8216
3
    1.8025
3
  1.8011
3
  1.7971
3
  1.7923
3
      1.7944
3
    1.8163
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2   1.7936
1
1.7691
1
1.8003
1
1.7917
3
1.7538
1
1.7544
1
1.7891
3
1.7527
1
1.7591
1
  1.8226
3
1.7985
3
1.7710
1
  1.7524
1
1.7762
1
1.7607
1
1.7533
1
1.7573
1
MP2=FULL   1.7936
1
    1.7503
1
1.7503
1
1.7508
1
1.7511
1
              1.7438
1
1.7726
1
    1.7456
1
MP3         1.7398
1
  1.7856
3
                         
MP3=FULL         1.7828
3
  1.7816
3
                         
MP4         1.7704
1
    1.7683
1
            1.8150
3
         
B2PLYP         1.8066
3
                  1.7867
3
         
Configuration interaction CID         1.7389
1
    1.7372
1
                       
CISD         1.7443
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1.8043
1
    1.7570
1
  1.7569
1
1.7549
1
1.7552
1
        1.7717
1
1.7536
1
        1.7518
1
QCISD(T)         1.7648
1
    1.7636
1
                       
Coupled Cluster CCD         1.7430
1
    1.7416
1
          1.7586
1
           
CCSD         1.7483
1
    1.7470
1
                       
CCSD(T)   1.8008
1
    1.7598
1
1.7598
1
1.7598
1
1.7588
1
1.7588
1
  1.7570
1
    1.7771
1
1.7610
1
  1.7804
1
1.7621
1
  1.7595
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 cc-pV(T+d)Z

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         1.7700
1
1.7438
1
1.7650
1
1.7314
1
1.7692
1
1.7377
1
density functional B1B95         1.7925
1
         
B3LYP         1.7926
1
1.7681
1
1.7875
1
1.7568
1
1.7887
1
1.7469
1
Moller Plesset perturbation MP2         1.8211
1
1.7740
1
1.8026
1
1.7609
1
1.8052
1
1.7625
1
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.