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Comparison of levels of theory for Ga-P


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 1.8223
1
PM6 1.1849
2
composite G2 2.2112
2
G3 2.2320
2
G3B3 2.2002
2
G4 2.1841
2
CBS-Q 2.2084
2

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 1.9804
2
2.3124
2
2.2218
2
2.2900
2
2.2027
2
2.2027
2
2.1876
2
2.2230
2
2.2230
2
2.1976
2
  2.2298
2
2.1540
1
2.2278
2
2.2253
2
2.3053
2
2.2387
2
2.2295
2
2.3059
2
ROHF   2.4150
1
2.3134
1
2.3877
1
2.2761
1
2.2761
1
2.2531
1
2.3098
1
2.3098
1
    2.3195
1
  2.3136
1
2.3143
1
2.4680
1
2.3271
1
2.3190
1
2.4684
1
density functional LSDA 1.7971
2
  2.1964
2
2.2918
2
2.2931
2
2.1343
2
2.2891
2
2.2901
2
2.3179
2
2.2930
2
  2.3227
2
  2.1447
2
2.2817
2
  2.3335
2
2.1873
2
 
BLYP 1.8947
2
2.2291
2
2.2033
2
2.2304
2
2.1850
2
2.1850
2
2.1716
2
2.1989
2
2.1989
2
2.1804
2
  2.2045
2
  2.2119
2
2.1969
2
  2.2162
2
2.1989
2
 
B1B95 1.9034
2
  2.1613
2
2.1924
2
2.1433
2
2.1433
2
2.1300
2
2.1549
2
2.1549
2
2.1396
2
  2.1616
2
  2.1648
2
2.1574
2
  2.1684
2
2.1588
2
 
B3LYP 1.8862
2
2.2253
2
2.1855
2
2.2190
2
2.1692
2
2.1692
2
2.1558
2
2.1817
2
2.1817
2
2.1645
2
  2.1879
2
2.1115
1
2.1935
2
2.1816
2
2.2892
2
2.1978
2
2.1834
2
2.2891
2
B3LYPultrafine   2.2257
2
    2.1692
2
2.1692
2
2.1558
2
2.1820
2
      2.1881
2
  2.1937
2
2.1818
2
  2.1981
2
2.1836
2
 
B3PW91 1.8267
2
2.2141
2
2.1691
2
2.1986
2
2.1501
2
2.1501
2
2.1364
2
2.1599
2
2.1599
2
2.1456
2
  2.1675
2
  2.1726
2
2.1624
2
  2.1760
2
2.1634
2
 
mPW1PW91 1.9087
2
2.2136
2
2.1655
2
2.1959
2
2.1463
2
2.1463
2
2.1329
2
2.1560
2
2.1560
2
2.1419
2
  2.1636
2
  2.1682
2
2.1589
2
  2.1719
2
2.1601
2
 
M06-2X 1.9142
2
2.2136
2
2.1750
2
2.2130
2
2.1584
2
2.1584
2
2.1459
2
2.1721
2
2.1721
2
2.1574
2
  2.1832
2
  2.1776
2
2.1797
2
  2.1835
2
2.1817
2
 
PBEPBE 1.8752
1
2.3065
1
2.2641
1
2.2895
1
2.2314
1
2.2314
1
2.2164
1
2.2487
1
2.2487
1
2.2271
1
  2.2551
1
2.3972
1
2.2598
1
2.2481
1
  2.2639
1
2.2498
1
 
PBEPBEultrafine   2.2136
2
    2.1581
2
2.1581
2
2.1448
2
2.1694
2
      2.1762
2
  2.1816
2
2.1697
2
  2.1846
2
2.1711
2
 
PBE1PBE 1.9071
2
  2.1655
2
2.1958
2
2.1459
2
2.1459
2
2.1325
2
2.1559
2
2.1559
2
2.1411
2
  2.1632
2
  2.1672
2
2.1585
2
  2.1709
2
2.1598
2
 
HSEh1PBE 1.9078
2
2.2129
2
2.1657
2
2.1976
2
2.1481
2
2.1481
2
2.1347
2
2.1581
2
2.1581
2
2.1435
2
  2.1657
2
  2.1698
2
2.1606
2
  2.1734
2
2.1618
2
 
TPSSh 1.8288
2
2.2139
2
2.1682
2
2.1937
2
2.1459
2
2.1459
2
2.1322
2
2.1555
2
2.1555
2
2.1411
2
  2.1631
2
  2.1686
2
2.1575
2
2.1523
2
2.1716
2
2.1584
2
2.1524
2
wB97X-D 1.9828
2
2.2132
2
2.1729
2
2.2058
2
2.1571
2
2.1571
2
2.1440
2
2.1671
2
2.1671
2
2.1532
2
  2.1745
2
  2.1795
2
2.1696
2
2.1652
2
2.1847
2
2.1714
2
2.1654
2
B97D3                     2.2252
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
Moller Plesset perturbation MP2 1.9650
2
2.2291
2
2.1409
2
2.2093
2
2.1423
2
2.1423
2
2.1316
2
2.1503
2
2.1503
2
2.1416
2
  2.1358
2
2.0412
1
2.1568
2
2.1262
2
2.2327
2
2.1642
2
2.1267
2
2.2302
2
MP2=FULL 1.9674
2
2.2282
2
2.1373
2
2.2054
2
2.1293
2
2.1293
2
2.1186
2
2.1279
2
2.1279
2
2.1050
2
  2.1363
2
  2.1531
2
2.1112
2
2.2184
2
2.1593
2
2.1111
2
2.2102
2
ROMP2     2.2004
1
2.2868
1
2.1995
1
2.1995
1
2.1925
1
2.2078
1
2.2078
1
2.1984
1
  2.1933
1
  2.2122
1
2.1851
1
  2.2218
1
   
MP3         2.1629
2
  2.1518
2
        2.1674
2
  2.1837
2
2.1555
2
       
MP3=FULL   2.2530
2
2.1604
2
2.2307
2
2.1535
2
2.1535
2
2.1424
2
2.1640
2
2.1640
2
2.1307
2
  2.1716
2
  2.1809
2
2.1437
2
  2.1906
2
2.1449
2
 
MP4   2.2512
2
    2.1672
2
      2.1743
2
    2.1611
2
  2.1856
2
2.1493
2
  2.1939
2
2.1502
2
 
MP4=FULL   2.2504
2
    2.1550
2
      2.1514
2
        2.1814
2
2.1331
2
  2.1888
2
2.1334
2
 
B2PLYP 1.9096
2
2.2301
2
2.1708
2
2.2182
2
2.1627
2
2.1627
2
2.1504
2
2.1732
2
2.1732
2
2.1602
2
  2.1710
2
  2.1818
2
2.1646
2
  2.1874
2
2.1660
2
 
B2PLYP=FULL 1.9100
2
2.2297
2
2.1695
2
2.2162
2
2.1571
2
2.1571
2
2.1447
2
2.1640
2
2.1640
2
2.1457
2
  2.1711
2
  2.1805
2
2.1589
2
  2.1858
2
2.1602
2
 
B2PLYP=FULLultrafine 1.9100
2
2.2300
2
2.1697
2
2.2162
2
2.1571
2
2.1571
2
2.1447
2
2.1641
2
2.1641
2
2.1455
2
  2.1711
2
  2.1806
2
2.1589
2
  2.1859
2
2.1602
2
 
Configuration interaction CID   2.2616
2
2.1725
2
2.2399
2
2.1713
2
    2.1805
2
                     
CISD   2.2679
2
2.1777
2
2.2465
2
2.1771
2
    2.1860
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
Quadratic configuration interaction QCISD   2.2822
2
2.1926
2
2.2603
2
2.1928
2
2.1928
2
2.1806
2
2.2015
2
2.2015
2
2.1868
2
  2.1913
2
  2.2115
2
2.1742
2
  2.2192
2
2.1750
2
 
QCISD(T)         2.1918
2
    2.2001
2
      2.1899
2
  2.2109
2
2.1729
2
  2.2174
2
2.1739
2
 
QCISD(T)=FULL         2.1791
2
  2.1666
2
            2.2071
2
2.1574
2
2.2546
2
2.2123
2
2.1578
2
2.2470
2
QCISD(TQ)         2.1899
2
  2.1780
2
            2.2094
2
2.1748
2
2.2696
2
2.2171
2
2.1761
2
2.2672
2
QCISD(TQ)=FULL         2.1780
2
  2.1657
2
            2.2057
2
2.1600
2
  2.2124
2
   
Coupled Cluster CCD   2.2590
2
2.1723
2
2.2372
2
2.1729
2
2.1729
2
2.1614
2
2.1818
2
2.1818
2
2.1707
2
  2.1746
2
  2.1942
2
2.1619
2
  2.2046
2
2.1634
2
 
CCSD         2.1856
2
        2.1815
2
  2.1850
2
  2.2050
2
2.1703
2
2.0848
1
2.2137
2
2.1713
2
2.2596
2
CCSD=FULL         2.1737
2
        2.1445
2
  2.1873
2
  2.2015
2
2.1553
2
2.2498
2
2.2092
2
2.1558
2
2.2424
2
CCSD(T)         2.1871
2
2.1871
2
  2.1950
2
      2.1850
2
  2.2060
2
2.1694
2
2.0869
1
2.2132
2
2.1705
2
2.2625
2
CCSD(T)=FULL         2.1744
2
            2.1872
2
  2.2018
2
2.1541
2
2.2519
2
2.2083
2
2.1547
2
2.2446
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         2.2812
2
  2.2809
2
  2.3186
2
2.3391
2
density functional B3LYP         2.2324
2
  2.2323
2
  2.2491
2
2.2562
2
wB97X-D         2.2187
2
  2.2181
2
  2.2390
2
2.2468
2
Moller Plesset perturbation MP2         2.1758
2
  2.1713
2
  2.2273
2
2.2517
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.