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Comparison of levels of theory for C-K


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 2.7990
2
PM6 3.1378
2
composite G2 2.6579
1
G3 2.6297
1
G3B3 3.0891
2
G4 3.0892
2
CBS-Q 2.6602
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
hartree fock HF 3.0626
2
3.1317
2
3.1268
2
3.1589
2
3.1518
2
3.1517
2
3.1800
2
3.1370
2
3.1370
2
3.1286
2
3.1441
2
3.2021
2
2.6497
1
ROHF                     2.6610
1
   
density functional LSDA   3.0435
2
    3.0713
2
3.0713
2
3.0958
2
3.0273
2
3.0273
2
3.0320
2
3.0293
2
   
BLYP 3.1271
2
3.1367
2
3.1201
2
3.1622
2
3.1403
2
3.1403
2
3.1694
2
3.1035
2
3.1035
2
3.1041
2
3.1104
2
3.2085
2
 
B1B95 3.0885
2
  3.0961
2
3.1336
2
3.1199
2
3.1195
2
  3.0899
2
3.0906
2
3.0876
2
  3.1749
2
 
B3LYP 3.0932
2
3.1122
2
3.1000
2
3.1387
2
3.1225
2
3.1225
2
3.1513
2
3.0919
2
3.0919
2
3.0885
2
3.0976
2
3.1873
2
2.5879
1
B3LYPultrafine   3.1122
2
    3.1233
2
3.1233
2
3.1516
2
3.0925
2
    3.0976
2
3.1870
2
 
B3PW91 3.0914
2
3.1084
2
3.0997
2
3.1363
2
3.1209
2
3.1209
2
3.1473
2
3.0880
2
3.0880
2
3.0856
2
3.0910
2
3.1849
2
 
mPW1PW91 3.0834
2
3.1002
2
3.0921
2
3.1297
2
3.1155
2
3.1155
2
3.1419
2
3.0843
2
3.0843
2
3.0812
2
3.0872
2
3.1781
2
 
M06-2X 3.0651
2
3.0975
2
3.0942
2
3.1189
2
3.1119
2
3.1119
2
3.1366
2
3.0909
2
3.0909
2
3.0859
2
3.0963
2
3.1643
2
 
PBEPBE 3.1157
2
3.1206
2
3.1065
2
3.1488
2
3.1288
2
3.1288
2
3.1551
2
3.0884
2
3.0884
2
3.0922
2
3.0927
2
3.1934
2
2.5716
1
PBEPBEultrafine   3.1201
2
    3.1293
2
3.1293
2
3.1552
2
3.0893
2
    3.0927
2
3.1933
2
 
PBE1PBE 3.0819
2
  3.0907
2
3.1292
2
3.1144
2
3.1144
2
3.1410
2
3.0825
2
3.0825
2
3.0805
2
3.0860
2
3.1753
2
 
HSEh1PBE 3.0828
2
3.0989
2
3.0899
2
3.1282
2
3.1137
2
3.1137
2
3.1400
2
3.0819
2
3.0819
2
3.0797
2
3.0855
2
3.1747
2
 
TPSSh 3.0989
2
3.1133
2
3.1017
2
3.1406
2
3.1243
2
3.1243
2
3.1494
2
3.0888
2
3.0888
2
3.0887
2
3.0916
2
3.1866
2
 
wB97X-D 3.0801
2
3.1085
2
3.1039
2
3.1343
2
3.1221
2
3.1221
2
3.1517
2
3.0982
2
3.0982
2
3.0915
2
3.1044
2
3.1877
2
 
B97D3 3.1288
2
3.1427
2
3.1306
2
3.1664
2
3.1485
2
3.1485
2
3.1762
2
3.1111
2
3.1111
2
3.1100
2
3.1158
2
3.2178
2
 
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
Moller Plesset perturbation MP2 3.0797
2
3.1941
2
3.1860
2
3.2010
2
3.1457
2
3.1457
2
3.1797
2
3.1231
2
3.1231
2
3.0929
2
3.1202
2
3.2600
2
2.6354
1
MP2=FULL 3.0944
2
3.1742
2
3.1625
2
3.2007
2
3.1441
2
3.1441
2
3.1778
2
3.1200
2
3.1200
2
3.0876
2
3.1144
2
3.2296
2
 
ROMP2 2.5101
1
  2.7996
1
2.7850
1
2.6939
1
2.6939
1
2.7608
1
2.6991
1
2.6991
1
2.6539
1
2.6026
1
2.8458
1
 
MP3         3.1373
2
  3.1666
2
      3.1193
2
3.2421
2
 
MP3=FULL   3.1566
2
3.1471
2
3.1843
2
3.1358
2
3.1358
2
3.1650
2
3.1174
2
3.1174
2
3.0836
2
3.1141
2
3.2138
2
 
MP4   3.1968
2
    3.1459
2
      3.1274
2
  3.1271
2
3.2630
2
 
MP4=FULL   3.1763
2
    3.1444
2
      3.1249
2
  3.1216
2
   
B2PLYP 2.5271
1
3.1362
2
3.1266
2
3.1565
2
3.1286
2
3.1286
2
3.1592
2
3.1025
2
3.1025
2
3.0895
2
3.1059
2
3.2085
2
 
B2PLYP=FULL 3.0899
2
3.1294
2
3.1190
2
3.1564
2
3.1281
2
3.1281
2
3.1587
2
3.1018
2
3.1018
2
3.0879
2
3.1044
2
3.1983
2
 
B2PLYP=FULLultrafine 3.0898
2
3.1298
2
3.1189
2
3.1567
2
3.1281
2
3.1281
2
3.1589
2
3.1026
2
3.1026
2
3.0886
2
3.1052
2
3.1982
2
 
Configuration interaction CID   3.1731
2
3.1676
2
3.1849
2
3.1387
2
    3.1208
2
    3.1189
2
   
CISD   3.1756
2
3.1698
2
3.1867
2
3.1394
2
    3.1218
2
    3.1197
2
   
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
Quadratic configuration interaction QCISD   3.1879
2
3.1814
2
3.1966
2
3.1417
2
3.1417
2
3.1719
2
3.1262
2
3.1262
2
3.0929
2
3.1258
2
3.2507
2
 
QCISD(T)         3.1439
2
    3.1262
2
    3.1259
2
3.2581
2
 
QCISD(T)=FULL         3.1424
2
  3.1737
2
      3.1197
2
   
QCISD(TQ)         3.1431
2
  3.1745
2
      3.1242
2
   
QCISD(TQ)=FULL         3.1416
2
  3.1729
2
           
Coupled Cluster CCD   3.1814
2
3.1759
2
3.1916
2
3.1396
2
3.1396
2
3.1699
2
3.1238
2
3.1238
2
3.0913
2
3.1231
2
3.2467
2
 
CCSD         3.1409
2
        3.0922
2
3.1249
2
3.2495
2
 
CCSD=FULL         3.1395
2
        3.0875
2
3.1197
2
3.2202
2
 
CCSD(T)         3.1436
2
3.1436
2
3.1752
2
3.1257
2
3.1257
2
3.0927
2
3.1252
2
3.2574
2
 
CCSD(T)=FULL         3.1421
2
          3.1194
2
3.2261
2
 
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

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         3.2386
2
  3.2387
2
  3.1802
2
3.1664
2
density functional B3LYP         3.2460
2
  3.2461
2
  3.1593
2
3.1499
2
wB97X-D         3.2439
2
  3.2442
2
  3.1530
2
3.1470
2
Moller Plesset perturbation MP2         3.2966
2
  3.2967
2
  3.2463
2
3.2315
2
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.