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Comparison of levels of theory for Cl-Ga


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 2.0782
5
PM6 2.1070
5
composite G2 2.1299
5
G3 2.1340
5
G3B3 2.1581
5
G4 2.1437
5
CBS-Q 2.1264
5

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 2.0551
4
2.2153
5
2.1516
5
2.1961
5
2.1383
5
2.1383
5
2.1304
5
2.1370
5
2.1370
5
2.1245
5
  2.1406
5
2.1255
5
2.1469
5
2.1363
5
2.1328
5
2.1518
5
2.1371
5
2.1330
5
ROHF   2.1679
1
2.0868
1
2.1402
1
2.0748
1
2.0748
1
2.0628
1
2.0663
1
2.0663
1
    2.0717
1
  2.0800
1
2.0662
1
2.0619
1
2.0832
1
2.0665
1
2.0620
1
density functional LSDA 2.0028
4
  2.1293
5
2.1683
5
2.1171
5
2.1171
5
2.1082
5
2.1137
5
2.1137
5
2.1023
5
  2.1189
5
  2.1289
5
2.1095
5
  2.1302
5
2.1101
5
 
BLYP 2.0440
4
2.2267
5
2.1951
5
2.2366
5
2.1767
5
2.1801
5
2.1722
5
2.1826
5
2.1826
5
2.1645
5
  2.1858
5
  2.1951
5
2.1763
5
  2.1883
1
2.1581
1
 
B1B95 1.9992
5
  2.1475
5
2.1872
5
2.1329
5
2.1329
5
2.1243
5
2.1323
5
2.1323
5
2.1183
5
  2.1359
5
  2.1441
5
2.1295
5
  2.1469
5
2.1300
5
 
B3LYP 2.0047
5
2.2139
5
2.1708
5
2.2133
5
2.1565
5
2.1565
5
2.1482
5
2.1571
5
2.1571
5
2.1417
5
  2.1608
5
2.1461
5
2.1696
5
2.1528
5
2.1489
5
2.1725
5
2.1537
5
2.1488
5
B3LYPultrafine   2.2135
1
    2.1561
5
2.1339
1
2.1175
1
2.1298
1
      2.1367
1
  2.1691
5
2.1526
5
  2.1720
5
2.1535
5
 
B3PW91 2.0057
5
2.2070
5
2.1574
5
2.1954
5
2.1405
5
2.1405
5
2.1318
5
2.1388
5
2.1388
5
2.1252
5
  2.1434
5
  2.1524
5
2.1362
5
  2.1223
1
2.0978
1
 
mPW1PW91 2.0030
5
2.2041
5
2.1523
5
2.1900
5
2.1354
5
2.1354
5
2.1268
5
2.1332
5
2.1332
5
2.1202
5
  2.1381
5
  2.1466
5
2.1310
5
  2.1492
5
2.1316
5
 
M06-2X 1.9901
5
2.1945
5
2.1480
5
2.1986
5
2.1432
5
2.1432
5
2.1354
5
2.1452
5
2.1452
5
2.1322
5
  2.1488
5
  2.1544
5
2.1442
5
  2.1588
5
2.1448
5
 
PBEPBE 2.0361
4
2.2154
5
2.1747
5
2.2111
5
2.1557
5
2.1557
5
2.1472
5
2.1552
5
2.1552
5
2.1392
5
  2.1594
5
2.1462
5
2.1685
5
2.1508
5
  2.1711
5
2.1517
5
 
PBEPBEultrafine   2.2041
1
    2.1553
5
2.1284
1
2.1127
1
2.1225
1
      2.1290
1
  2.1679
5
2.1506
5
  2.1705
5
2.1514
5
 
PBE1PBE 2.0007
5
  2.1524
5
2.1899
5
2.1351
5
2.1351
5
2.1266
5
2.1330
5
2.1330
5
2.1196
5
  2.1377
5
  2.1460
5
2.1307
5
  2.1488
5
2.1313
5
 
HSEh1PBE 2.0017
5
2.2041
5
2.1526
5
2.1912
5
2.1362
5
2.1362
5
2.1277
5
2.1342
5
2.1342
5
2.1208
5
  2.1387
5
  2.1475
5
2.1316
5
  2.1500
5
2.1321
5
 
TPSSh 2.0398
1
2.1968
1
2.1340
1
2.1832
1
2.1722
2
2.1107
1
2.1594
2
2.1018
1
2.1018
1
2.1240
5
  2.1075
1
  2.1239
1
2.1604
2
2.0922
1
2.1249
1
2.0980
1
2.0921
1
wB97X-D 2.0365
1
2.1843
1
2.1463
5
2.1886
1
2.1316
5
2.1063
1
2.1264
5
2.0989
1
2.1302
5
2.0829
1
  2.1336
5
  2.1326
5
2.1277
5
2.0901
1
2.1224
1
2.1284
5
2.0900
1
B97D3   2.2303
4
    2.1633
4
  2.1574
4
  2.1676
4
  2.1526
5
      2.1629
4
    2.1663
4
 
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 2.0585
4
2.2252
5
2.1386
5
2.2127
5
2.1353
5
2.1434
5
2.1368
5
2.1329
5
2.1396
5
2.1395
5
  2.1233
5
2.1185
5
2.1425
5
2.1163
5
2.1063
5
2.1553
5
2.1184
5
2.1042
5
MP2=FULL 2.0577
4
2.2248
5
2.1368
5
2.2102
5
2.1315
5
2.1315
5
2.1244
5
2.1185
5
2.1185
5
2.1052
5
  2.1235
5
  2.1405
5
2.1031
5
2.0902
5
2.1519
5
2.1064
5
2.0817
5
ROMP2 2.1222
1
  2.0942
1
2.1857
1
2.0973
1
2.0973
1
2.0854
1
2.0877
1
2.0877
1
2.0858
1
  2.0707
1
  2.0955
1
2.0653
1
  2.1068
1
   
MP3         2.1465
5
  2.1396
5
        2.0841
1
  2.1050
1
2.0755
1
       
MP3=FULL   2.2174
1
2.1026
1
2.2042
1
2.0951
1
2.0951
1
2.0818
1
2.0810
1
2.0810
1
2.0643
1
  2.0871
1
  2.1040
1
2.0664
1
  2.1142
1
2.0694
1
 
MP4   2.2352
5
    2.1525
5
      2.1481
5
    2.1315
5
  2.1513
5
2.1223
5
  2.1643
5
2.1255
5
 
MP4=FULL   2.2346
5
    2.1404
5
      2.1267
5
        2.1490
5
2.1088
5
  2.1608
5
2.1129
5
 
B2PLYP 2.0814
1
2.2078
1
2.1283
1
2.2009
1
2.1164
1
2.1164
1
2.1020
1
2.1103
1
2.1103
1
2.0978
1
  2.1065
1
  2.1235
1
2.0974
1
  2.1284
1
2.0985
1
 
B2PLYP=FULL 2.0803
1
2.2075
1
2.1279
1
2.1987
1
2.1103
1
2.1103
1
2.0960
1
2.1009
1
2.1009
1
2.0857
1
  2.1072
1
  2.1229
1
2.0922
1
  2.1276
1
2.0950
1
 
B2PLYP=FULLultrafine 2.0809
1
2.2072
1
2.1282
1
2.1974
1
2.1105
1
2.1105
1
2.0963
1
2.1011
1
2.1011
1
2.0860
1
  2.1075
1
  2.1229
1
2.0926
1
  2.1275
1
2.0954
1
 
Configuration interaction CID   2.2323
5
2.1426
5
2.2214
5
2.1441
5
    2.1396
5
                     
CISD   2.2343
5
2.1441
5
2.2239
5
2.1455
5
    2.1410
5
                     
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   2.2400
5
2.1483
5
2.2307
5
2.1521
5
2.1521
5
2.1452
5
2.1475
5
2.1475
5
2.1463
5
  2.1336
5
  2.1521
5
2.1243
5
  2.1640
5
2.1262
5
 
QCISD(T)         2.1547
5
    2.1081
1
      2.1357
5
  2.1540
5
2.1258
5
  2.1666
5
2.1287
5
 
QCISD(T)=FULL         2.1094
1
  2.0953
1
            2.1189
1
2.0721
1
2.0598
1
2.1281
1
2.0765
1
2.0518
1
QCISD(TQ)         2.1203
1
                    2.0730
1
2.1320
1
2.0877
1
 
QCISD(TQ)=FULL         2.1101
1
  2.0958
1
                  2.1297
1
   
Coupled Cluster CCD   2.2364
5
2.1447
5
2.2264
5
2.1487
5
2.1487
5
2.1418
5
2.1441
5
2.1441
5
2.1441
5
  2.1312
5
  2.1490
5
2.1233
5
  2.1611
5
2.1251
5
 
CCSD         2.1509
5
        2.0971
1
  2.1331
5
  2.1513
5
2.1243
5
2.1139
5
2.1632
5
2.1261
5
2.1122
5
CCSD=FULL         2.1397
5
        2.0687
1
  2.1344
5
  2.1494
5
2.1132
5
2.1214
2
2.1602
5
2.1160
5
2.1125
2
CCSD(T)         2.1540
5
2.1183
1
  2.1069
1
      2.1352
5
  2.1532
5
2.1258
5
2.1359
2
2.1661
5
2.1284
5
2.1336
2
CCSD(T)=FULL         2.1422
5
            2.1365
5
  2.1512
5
2.1140
5
2.1233
2
2.1629
5
2.1180
5
2.1148
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 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         2.1677
5
  2.1693
5
  2.1996
5
5.7187
5
density functional B3LYP         2.1991
5
  2.1994
5
  2.2106
5
2.2414
5
wB97X-D         2.1851
1
  2.1868
1
  2.1991
1
2.2529
1
Moller Plesset perturbation MP2         2.1587
5
  2.1603
5
  2.2060
5
2.2466
5
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.