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Comparison of levels of theory for Se-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 PM3 2.1264
1
PM6 2.2425
3
composite G2 2.1681
3
G3 2.1462
1
G3B3 2.2264
3
G4 2.2114
3
CBS-Q 2.1540
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2.2262
3
2.3517
3
2.1662
3
2.3080
3
2.1680
3
2.1680
3
2.1610
3
2.1742
3
2.1742
3
2.1344
3
2.1760
3
2.1753
3
2.1558
3
2.1306
1
2.1744
3
2.1350
1
2.1305
1
ROHF   2.3150
1
2.1480
1
2.2949
1
2.1509
1
2.1509
1
2.1425
1
2.1552
1
2.1552
1
  2.1563
1
2.1541
1
2.1352
1
2.1316
1
2.1549
1
2.1358
1
2.1315
1
density functional LSDA 2.2904
3
2.3066
3
2.1838
3
2.3329
3
2.1928
3
2.1928
3
2.1844
3
2.1995
3
2.1995
3
2.1505
3
2.1363
1
2.1992
3
2.1763
3
  2.1955
3
2.1142
1
 
SVWN   2.3584
3
    2.1928
3
2.1356
1
2.1845
3
2.1368
1
2.1368
1
2.0905
1
2.2308
2
2.1343
1
2.1139
1
  2.1335
1
2.1142
1
 
BLYP 2.3479
3
2.4315
3
2.2571
3
2.4092
3
2.1417
3
2.2644
3
2.2559
3
2.2796
3
2.2796
3
2.2233
3
2.2042
1
2.2764
3
2.2532
3
  2.2724
3
2.1807
1
 
B1B95 2.2864
3
2.3131
3
2.1868
3
2.3352
3
2.1915
3
2.1915
3
2.1831
3
2.1998
3
2.1998
3
2.1523
3
2.1434
1
2.1995
3
2.1773
3
  2.1962
3
2.1223
1
 
B3LYP 2.3108
3
2.3946
3
2.2178
3
2.3670
3
2.2247
3
2.2247
3
2.2161
3
2.2351
3
2.2351
3
2.1845
3
2.2341
3
2.2337
3
2.2111
3
2.1482
1
2.2301
3
2.1260
3
2.1480
1
B3LYPultrafine   2.3146
1
    2.1697
1
2.1697
1
2.1614
1
2.1744
1
    2.1735
1
2.1701
1
2.1509
1
  2.1698
1
2.2099
3
 
B3PW91 2.2976
3
2.3778
3
2.1977
3
2.3473
3
2.2030
3
2.2030
3
2.1945
3
2.2104
3
2.2104
3
2.1636
3
2.1544
1
2.2109
3
2.1885
3
  2.2074
3
2.1330
1
 
mPW1PW91 2.2881
3
2.3687
3
2.1888
3
2.3363
3
2.1938
3
2.1938
3
2.1853
3
2.2001
3
2.2001
3
2.1543
3
2.1473
1
2.2009
3
2.1791
3
  2.1978
3
2.1271
1
 
M06-2X 2.1870
1
2.3060
1
2.1224
3
2.2916
1
2.1866
3
2.1490
1
2.1410
1
2.1553
1
2.1553
1
2.1095
1
2.1569
1
2.1509
1
2.1351
1
  2.1517
1
2.1359
1
 
PBEPBE 2.3219
3
2.4026
3
2.2230
3
2.3763
3
2.2288
3
2.2288
3
2.2202
3
2.2391
3
2.2391
3
2.1877
3
2.1716
1
2.2383
3
2.2151
3
  2.2342
3
2.1490
1
 
PBEPBEultrafine   2.3145
1
    2.1661
1
2.1661
1
2.1579
1
2.1707
1
    2.1698
1
2.1661
1
2.1466
1
  2.1653
1
2.1475
1
 
PBE1PBE 2.1958
1
2.1363
1
2.1363
1
2.2825
1
2.1915
3
2.1434
1
2.1350
1
2.1464
1
2.1464
1
2.1007
1
2.1460
1
2.1433
1
2.1245
1
  2.1431
1
2.1252
1
 
HSEh1PBE 2.1975
1
2.3714
3
2.1384
1
2.2863
1
2.1954
3
2.1464
1
2.1870
3
2.1494
1
2.1494
1
2.1032
1
2.1489
1
2.1464
1
2.1809
3
  2.1461
1
2.1280
1
 
TPSSh 2.2098
1
2.3097
1
2.1509
1
2.2951
1
2.1276
3
2.1570
1
2.1245
3
2.1598
1
2.1598
1
2.1118
3
2.1603
1
2.1576
1
2.1208
3
2.1340
1
2.1569
1
2.1382
1
2.1339
1
wB97X-D 2.1963
1
2.2893
1
2.1203
3
2.2746
1
2.1221
3
2.1425
1
2.1192
3
2.1466
1
2.1235
3
2.1018
1
2.1232
3
2.1222
3
2.1158
3
2.1223
1
2.1438
1
2.1161
3
2.1222
1
B97D3 2.2325
1
2.1849
3
2.1680
1
2.3182
1
2.1350
3
2.1787
1
2.1699
1
2.1839
1
2.1367
3
2.1316
1
2.1830
1
2.1788
1
2.1590
1
2.1550
1
2.1783
1
2.1284
3
2.1546
1
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
Moller Plesset perturbation MP2 2.3326
3
2.4474
3
2.2046
3
2.4151
3
2.1232
3
2.2049
3
2.1951
3
2.1244
3
2.2140
3
2.1592
3
2.2100
3
2.2167
3
2.1766
3
2.1129
1
2.2221
3
2.1252
1
2.1110
1
MP2=FULL 2.3327
3
2.4470
3
2.2040
3
2.4153
3
2.2010
3
2.2010
3
2.1914
3
2.2114
3
2.2114
3
2.1462
3
2.1538
1
2.2153
3
2.1702
3
2.1107
1
2.1621
1
2.1176
1
2.1074
1
ROMP2 2.2019
1
2.1429
1
2.1429
1
2.3355
1
2.1525
1
2.1525
1
2.1445
1
2.1558
1
2.1558
1
2.1075
1
2.1517
1
2.1528
1
2.1227
1
  2.1621
1
   
MP3         2.1625
1
  2.1232
3
      2.1642
1
2.1650
1
2.1353
1
       
MP3=FULL   2.3169
1
2.1532
1
2.2962
1
2.1248
3
2.1599
1
2.1218
3
2.1646
1
2.1646
1
2.1068
1
2.1651
1
2.1641
1
2.1312
1
  2.1731
1
2.1302
1
 
MP4   2.5420
3
    2.2292
3
      2.1731
1
  2.1703
1
2.1707
1
2.1390
1
  2.1798
1
2.1422
1
 
MP4=FULL   2.3219
1
    2.1655
1
      2.1708
1
    2.1695
1
2.1341
1
  2.1786
1
2.1340
1
 
B2PLYP 2.2068
1
2.3254
1
2.1520
1
2.3144
1
2.2167
3
2.1622
1
2.1548
1
2.1669
1
2.1669
1
2.1181
1
2.1651
1
2.1629
1
2.1205
3
  2.1665
1
2.1416
1
 
B2PLYP=FULL 2.2068
1
2.3255
1
2.1518
1
2.3145
1
2.1610
1
2.1610
1
2.1534
1
2.1659
1
2.1659
1
2.1141
1
2.1652
1
2.1625
1
2.1389
1
  2.1662
1
2.1393
1
 
B2PLYP=FULLultrafine 2.2057
1
2.3243
1
2.1509
1
2.3144
1
2.1603
1
2.1603
1
2.1525
1
2.1652
1
2.1652
1
2.1137
1
2.1644
1
2.1617
1
2.1383
1
  2.1653
1
2.1387
1
 
Configuration interaction CID 2.3453
2
2.3918
3
2.1800
3
2.3552
3
2.1820
3
    2.1872
3
2.2002
2
               
CISD   2.4012
3
2.1822
3
2.3667
3
2.1834
3
    2.1888
3
2.2018
2
               
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
Quadratic configuration interaction QCISD   2.3743
1
2.1593
1
2.3694
1
2.2039
3
2.2039
3
2.1951
3
2.2113
3
2.2113
3
2.1584
3
2.1696
1
2.1708
1
2.1380
1
  2.1777
1
2.1389
1
 
QCISD(T)         2.2154
3
    2.1779
1
    2.1754
1
2.1758
1
2.1427
1
  2.1838
1
2.1455
1
 
QCISD(T)=FULL         2.1701
1
  2.1621
1
        2.1746
1
2.1379
1
2.1278
1
2.1826
1
2.1381
1
2.1252
1
QCISD(TQ)         2.1736
1
  2.1656
1
        2.1764
1
2.1435
1
2.1316
1
2.1843
1
2.1462
1
2.1299
1
QCISD(TQ)=FULL         2.1705
1
  2.1625
1
        2.1752
1
2.1388
1
  2.1832
1
   
Coupled Cluster CCD 2.3687
2
2.4147
3
2.1947
3
2.3815
3
2.1964
3
2.1964
3
2.1879
3
2.2032
3
2.2032
3
2.1531
3
2.1650
1
2.1663
1
2.1347
1
  2.1734
1
2.1358
1
 
CCSD         2.1666
1
        2.1189
1
2.1678
1
2.1690
1
2.1366
1
2.1239
1
2.1758
1
2.1375
1
2.1222
1
CCSD=FULL         2.1635
1
        2.1075
1
2.1680
1
2.1678
1
2.1319
1
2.1217
1
2.1748
1
2.1302
1
2.1188
1
CCSD(T)         2.2136
3
2.1721
1
2.1641
1
2.1764
1
2.1764
1
2.1228
1
2.1741
1
2.1746
1
2.1416
1
2.1290
1
2.1824
1
2.1444
1
2.1282
1
CCSD(T)=FULL         2.1689
1
          2.1744
1
2.1734
1
2.1369
1
2.1270
1
2.1813
1
2.1371
1
2.1243
1
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

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 2.2919
3
  2.2934
3
  2.3213
3
2.3083
3
density functional B3LYP 2.3668
3
  2.3652
3
  2.3859
3
2.3703
3
wB97X-D 2.2686
1
  2.2694
1
  2.2963
1
2.2797
1
Moller Plesset perturbation MP2 2.4163
3
  2.4126
3
  2.4181
3
2.4047
3
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.