return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for K-N


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 2.7933
2
PM6 3.1335
2
composite G2 3.8058
1
G3 3.7781
1
G3B3 3.0860
2
G4 3.0866
2
CBS-Q 3.8079
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
hartree fock HF 3.0578
2
3.1271
2
3.1207
2
3.1538
2
3.1465
2
3.1464
2
3.1751
2
3.1318
2
3.1318
2
3.1232
2
3.1392
2
3.1976
2
ROHF                     3.8041
1
 
density functional LSDA 3.0701
2
3.0385
2
3.0385
2
3.0858
2
3.0671
2
3.0671
2
3.0919
2
3.0229
2
3.0229
2
3.0276
2
3.0252
2
3.1315
2
SVWN   3.0513
2
    3.0671
2
3.0671
2
3.0919
2
3.0229
2
3.0229
2
3.0276
2
3.0252
2
 
BLYP 3.1234
2
3.1331
2
3.1150
2
3.1584
2
3.1360
2
3.1360
2
3.1655
2
3.0992
2
3.0992
2
3.0997
2
3.1063
2
3.2049
2
B1B95 3.0843
2
3.0909
2
3.0909
2
3.1294
2
3.1154
2
3.1151
2
  3.0854
2
3.0860
2
3.0829
2
  3.1711
2
B3LYP 3.0889
2
3.1084
2
3.0946
2
3.1345
2
3.1180
2
3.1180
2
3.1472
2
3.0873
2
3.0873
2
3.0839
2
3.0933
2
3.1834
2
B3LYPultrafine   3.1084
2
    3.1187
2
3.1187
2
3.1475
2
3.0879
2
    3.0933
2
3.1832
2
B3PW91 3.0873
2
3.1048
2
3.0945
2
3.1321
2
3.1165
2
3.1165
2
3.1432
2
3.0835
2
3.0835
2
3.0810
2
3.0868
2
3.1812
2
mPW1PW91 3.0793
2
3.0965
2
3.0870
2
3.1254
2
3.1109
2
3.1109
2
3.1377
2
3.0798
2
3.0798
2
3.0765
2
3.0829
2
3.1742
2
M06-2X 3.0606
2
3.0934
2
3.0886
2
3.1144
2
3.1071
2
3.1071
2
3.1321
2
3.0861
2
3.0861
2
3.0808
2
3.0918
2
3.1601
2
PBEPBE 3.1121
2
3.1171
2
3.1017
2
3.1450
2
3.1246
2
3.1246
2
3.1512
2
3.0841
2
3.0841
2
3.0878
2
3.0885
2
3.1898
2
PBEPBEultrafine   3.1167
2
    3.1251
2
3.1251
2
3.1513
2
3.0849
2
    3.0885
2
3.1897
2
PBE1PBE 3.0778
2
3.0855
2
3.0855
2
3.1249
2
3.1099
2
3.1099
2
3.1368
2
3.0780
2
3.0780
2
3.0759
2
3.0818
2
3.1715
2
HSEh1PBE 3.0787
2
3.0952
2
3.0847
2
3.1239
2
3.1092
2
3.1092
2
3.1358
2
3.0774
2
3.0774
2
3.0751
2
3.0813
2
3.1709
2
TPSSh 3.0949
2
3.1096
2
3.0967
2
3.1365
2
3.1200
2
3.1200
2
3.1453
2
3.0844
2
3.0844
2
3.0842
2
3.0873
2
3.1829
2
wB97X-D 3.0759
2
3.1046
2
3.0987
2
3.1299
2
3.1175
2
3.1175
2
3.1474
2
3.0936
2
3.0936
2
3.0867
2
3.0999
2
3.1838
2
B97D3 3.1251
2
3.1391
2
3.1257
2
3.1624
2
3.1443
2
3.1443
2
3.1722
2
3.1067
2
3.1067
2
3.1057
2
3.1115
2
3.2142
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
Moller Plesset perturbation MP2 3.0891
2
3.1941
2
3.1845
2
3.2002
2
3.1437
2
3.1437
2
3.1779
2
3.1211
2
3.1211
2
3.0908
2
3.1181
2
3.2597
2
MP2=FULL 3.0965
2
3.1733
2
3.1601
2
3.1999
2
3.1421
2
3.1421
2
3.1760
2
3.1180
2
3.1180
2
3.0855
2
3.1123
2
3.2283
2
ROMP2 2.5886
1
2.6304
1
2.6304
1
2.7094
1
2.6066
1
2.6066
1
2.6201
1
2.5632
1
2.5632
1
2.5489
1
3.7853
1
2.7574
1
MP3         3.1333
2
  3.1629
2
      3.1155
2
3.2397
2
MP3=FULL   3.1533
2
3.1424
2
3.1806
2
3.1319
2
3.1319
2
3.1613
2
3.1136
2
3.1136
2
3.0795
2
3.1103
2
3.2107
2
MP4   3.1938
2
    3.1419
2
      3.1239
2
  3.1240
2
3.2615
2
MP4=FULL   3.1723
2
    3.1404
2
      3.1214
2
  3.1185
2
 
B2PLYP 3.7263
1
3.1342
2
3.1228
2
3.1533
2
3.1248
2
3.1248
2
3.1559
2
3.0987
2
3.0987
2
3.0857
2
3.1024
2
3.2068
2
B2PLYP=FULL 3.0871
2
3.1263
2
3.1145
2
3.1532
2
3.1243
2
3.1243
2
3.1553
2
3.0979
2
3.0979
2
3.0842
2
3.1008
2
3.1953
2
B2PLYP=FULLultrafine 3.0871
2
3.1267
2
3.1145
2
3.1535
2
3.1244
2
3.1244
2
3.1555
2
3.0987
2
3.0987
2
3.0849
2
3.1016
2
3.1952
2
Configuration interaction CID   3.1706
2
3.1635
2
3.1814
2
3.1347
2
    3.1167
2
    3.1148
2
 
CISD   3.1728
2
3.1655
2
3.1829
2
3.1353
2
    3.1176
2
    3.1156
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
Quadratic configuration interaction QCISD   3.1855
2
3.1775
2
3.1931
2
3.1377
2
3.1377
2
3.1682
2
3.1223
2
3.1223
2
3.0887
2
3.1221
2
3.2485
2
QCISD(T)         3.1401
2
    3.1226
2
    3.1224
2
3.2564
2
QCISD(T)=FULL         3.1387
2
  3.1703
2
      3.1163
2
 
QCISD(TQ)         3.1398
2
  3.1715
2
      3.1211
2
 
QCISD(TQ)=FULL         3.1384
2
  3.1698
2
         
Coupled Cluster CCD   3.1796
2
3.1726
2
3.1887
2
3.1360
2
3.1360
2
3.1666
2
3.1203
2
3.1203
2
3.0875
2
3.1195
2
3.2448
2
CCSD         3.1372
2
        3.0883
2
3.1213
2
3.2475
2
CCSD=FULL         3.1358
2
        3.0837
2
3.1161
2
3.2173
2
CCSD(T)         3.1399
2
3.1399
2
3.1718
2
3.1223
2
3.1223
2
3.0889
2
3.1217
2
3.2555
2
CCSD(T)=FULL         3.1384
2
          3.1160
2
3.2233
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

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 3.2333
2
  3.2339
2
  3.1752
2
3.1619
2
density functional B3LYP 3.2416
2
  3.2422
2
  3.1551
2
3.1464
2
wB97X-D 3.2391
2
  3.2399
2
  3.1486
2
3.1432
2
Moller Plesset perturbation MP2 3.2953
2
  3.2961
2
  3.2465
2
3.2324
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.