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Comparison of levels of theory for Br-Cl


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 2.4314
3
composite G2 2.1435
1
G3B3 2.3765
3
G4 2.3560
3

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   2.3168
1
2.1383
1
2.2897
1
2.3329
3
2.1435
1
2.1416
1
2.1461
1
2.1461
1
2.1162
1
2.1228
1
2.3356
3
2.3097
3
2.1526
1
2.1290
1
2.1252
1
2.1507
1
2.1290
1
2.1251
1
ROHF         2.4288
2
                           
density functional LSDA 2.2107
1
2.3194
1
2.1361
1
2.3006
1
2.1520
1
2.1520
1
2.1506
1
2.1608
1
2.1608
1
2.1173
1
      2.1567
1
2.1327
1
  2.1542
1
   
BLYP   2.3771
1
2.2031
1
2.3640
1
2.4131
3
2.2172
1
2.2171
1
2.2310
1
2.2310
1
2.1852
1
      2.2260
1
2.2019
1
  2.2226
1
   
B1B95 2.2086
1
  2.1451
1
2.3059
1
2.1523
1
2.1556
1
2.1538
1
2.1638
1
2.1638
1
2.1239
1
      2.1626
1
2.1360
1
  2.1567
1
2.1360
1
 
B3LYP 2.2278
1
2.3499
1
2.1729
1
2.3326
1
2.1858
1
2.1858
1
2.1846
1
2.1956
1
2.1956
1
2.1541
1
  2.3860
3
2.3521
3
2.1935
1
2.1696
1
2.1660
1
2.1905
1
2.1702
1
2.1658
1
B3LYPultrafine                                   2.3558
3
 
B3PW91   2.3350
1
2.1529
1
2.3137
1
2.1639
1
2.1639
1
2.1622
1
2.1713
1
2.1713
1
2.1321
1
      2.1707
1
2.1466
1
  2.1681
1
2.1495
1
 
mPW1PW91 2.0959
1
2.3281
1
2.1460
1
2.3058
1
2.1563
1
2.1563
1
2.1546
1
2.1630
1
2.1630
1
2.1248
1
      2.1628
1
2.1398
1
  2.1605
1
   
M06-2X     2.3162
3
  2.3249
3
        2.1221
1
        2.1406
1
    2.1417
1
 
PBEPBE   2.3532
1
2.1703
1
2.3358
1
2.1827
1
2.1827
1
2.1817
1
2.1937
1
2.1937
1
2.1494
1
2.1584
1
  2.3492
3
2.1898
1
2.1655
1
  2.1869
1
2.1662
1
 
PBEPBEultrafine         2.1807
1
                           
PBE1PBE         2.3357
3
                           
HSEh1PBE   2.4804
3
    2.3412
3
  2.3380
3
              2.3213
3
       
TPSSh         2.3557
3
  2.3524
3
    2.3215
3
        2.3363
3
       
wB97X-D     2.3149
3
  2.3295
3
  2.3274
3
  2.3384
3
    2.3366
3
  2.3274
3
2.3138
3
    2.3124
3
 
B97D3   2.4996
3
    2.3922
3
  2.3890
3
  2.3990
3
  2.3655
3
      2.3736
3
    2.3863
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   2.3692
1
2.1537
1
2.3536
1
2.3078
3
2.1667
1
2.1657
1
2.3152
3
2.1682
1
2.1255
1
  2.3163
3
2.2744
3
2.1731
1
2.1360
1
2.1244
1
2.1799
1
2.1387
1
 
MP2=FULL   2.3697
1
2.1532
1
2.3542
1
2.1724
1
2.1646
1
2.1636
1
2.1662
1
2.1662
1
2.1135
1
      2.1726
1
2.1312
1
2.1211
1
2.1799
1
2.1301
1
 
MP3         2.1779
1
  2.3234
3
                       
MP3=FULL         2.3210
3
  2.3226
3
                       
MP4   2.3936
1
    2.1850
1
                  2.1559
1
       
B2PLYP         2.3590
3
        2.1434
1
        2.3292
3
    2.1608
1
 
Configuration interaction CID   2.3790
1
2.1557
1
2.3652
1
2.1676
1
    2.1672
1
2.1672
1
                   
CISD   2.3841
1
2.1574
1
2.3709
1
2.1691
1
    2.1691
1
2.1691
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
Quadratic configuration interaction QCISD   2.3969
1
2.1687
1
2.3848
1
2.1905
1
2.1807
1
2.1797
1
2.1821
1
2.1821
1
2.1419
1
      2.1897
1
2.1532
1
    2.1543
1
 
QCISD(T)         2.1889
1
                           
Coupled Cluster CCD   2.3897
1
2.1654
1
2.3769
1
2.1876
1
2.1778
1
2.1765
1
2.1785
1
2.1785
1
2.1392
1
      2.1862
1
         
CCSD         2.1903
1
        2.1417
1
        2.1529
1
    2.1540
1
 
CCSD=FULL         2.1876
1
        2.1307
1
        2.1477
1
    2.1454
1
 
CCSD(T)         2.1888
1
          2.1546
1
    2.1987
1
2.1585
1
  2.2037
1
2.1599
1
 
CCSD(T)=FULL         2.0949
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         2.2644
1
  2.2661
1
  2.3103
1
2.2882
1
density functional B1B95         2.3030
1
         
B3LYP         2.3226
1
  2.3227
1
  2.3603
1
2.3374
1
Moller Plesset perturbation MP2         2.3351
1
  2.3364
1
  2.3680
1
2.3502
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.