return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 As-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 2.1458
4
PM6 2.2053
4
composite G2 2.1734
4
G3 2.1725
4
G3B3 2.2119
4
G4 2.1956
4
CBS-Q 2.1760
4

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 2.1888
4
2.2914
4
2.1711
4
2.2769
4
2.1740
4
2.1740
4
2.1682
4
2.1757
4
2.1757
4
2.1444
4
  2.1740
4
2.1564
4
2.1759
4
2.1622
4
2.1621
1
2.1801
4
2.1634
4
2.1622
1
ROHF   2.3121
1
2.1838
1
2.3069
1
2.1837
1
2.1837
1
2.1733
1
2.1875
1
2.1875
1
    2.1830
1
  2.1847
1
2.1683
1
2.1658
1
2.1898
1
2.1698
1
2.1659
1
density functional LSDA 2.1988
4
  2.1635
4
2.2700
4
2.1736
4
2.1736
4
2.1680
4
2.1731
4
2.1731
4
2.1387
4
  2.1722
4
  2.1740
4
2.1576
4
  2.1763
4
2.1585
4
 
BLYP 2.2401
4
2.3301
4
2.2217
4
2.3340
4
2.2407
4
2.2360
4
2.2311
4
2.2399
4
2.2399
4
2.1990
4
  2.2378
4
  2.2375
4
2.2233
4
  2.2408
4
2.2246
4
 
B1B95 2.2020
4
  2.1694
4
2.2753
4
2.1758
4
2.1758
4
2.1699
4
2.1778
4
2.1778
4
2.1436
4
  2.1766
4
  2.1771
4
2.1632
4
  2.1802
4
2.1644
4
 
B3LYP 2.2195
4
2.3051
4
2.1952
4
2.3042
4
2.2061
4
2.2061
4
2.2009
4
2.2086
4
2.2086
4
2.1716
4
  2.2065
4
2.1927
4
2.2073
4
2.1929
4
2.1723
1
2.2107
4
2.1942
4
2.1722
1
B3LYPultrafine   2.3050
4
    2.2057
4
2.2057
4
2.2006
4
2.2082
4
      2.2059
4
  2.2069
4
2.1924
4
  2.2102
4
2.1938
4
 
B3PW91 2.2122
4
2.2932
4
2.1812
4
2.2878
4
2.1883
4
2.1883
4
2.1825
4
2.1890
4
2.1890
4
2.1551
4
  2.1878
4
  2.1895
4
2.1750
4
  2.1923
4
2.1762
4
 
mPW1PW91 2.2066
4
2.2874
4
2.1751
4
2.2806
4
2.1813
4
2.1813
4
2.1754
4
2.1820
4
2.1820
4
2.1487
4
  2.1807
4
  2.1823
4
2.1681
4
  2.1854
4
2.1694
4
 
M06-2X 2.1949
4
2.2853
4
2.1749
4
2.2784
4
2.1791
4
2.1791
4
2.1733
4
2.1827
4
2.1827
4
2.1492
4
  2.1829
4
  2.1807
4
2.1698
4
  2.1849
4
2.1711
4
 
PBEPBE 2.2241
4
2.3096
4
2.1981
4
2.3082
4
2.2071
4
2.2071
4
2.2019
4
2.2098
4
2.2098
4
2.1717
4
  2.2080
4
2.1930
4
2.2084
4
2.1941
4
  2.2111
4
2.1955
4
 
PBEPBEultrafine   2.3096
4
    2.2068
4
2.2068
4
2.2015
4
2.2093
4
      2.2074
4
  2.2079
4
2.1935
4
  2.2107
4
2.1949
4
 
PBE1PBE 2.2041
4
  2.1740
4
2.2797
4
2.1797
4
2.1797
4
2.1738
4
2.1807
4
2.1807
4
2.1470
4
  2.1793
4
  2.1805
4
2.1665
4
  2.1837
4
2.1678
4
 
HSEh1PBE 2.2059
4
2.2889
4
2.1760
4
2.2834
4
2.1828
4
2.1828
4
2.1769
4
2.1839
4
2.1839
4
2.1498
4
  2.1824
4
  2.1837
4
2.1695
4
  2.1868
4
2.1708
4
 
TPSSh 2.2171
4
2.3003
4
2.1867
4
2.2934
4
2.1926
4
2.1926
4
2.1866
4
2.1935
4
2.1935
4
2.1583
4
  2.1929
4
  2.1943
4
2.1789
4
2.1594
1
2.1968
4
2.1800
4
2.1593
1
wB97X-D 2.2024
4
2.2781
4
2.1707
4
2.2705
4
2.1777
4
2.1777
4
2.1720
4
2.1800
4
2.1800
4
2.1466
4
  2.1778
4
  2.1789
4
2.1660
4
2.1437
1
2.1827
4
2.1673
4
2.1436
1
B97D3 2.2169
1
2.3117
1
2.1972
1
2.3182
1
2.2025
1
2.2025
1
2.1917
1
2.2042
1
2.2042
1
2.1586
1
2.1984
4
2.2000
1
  2.2000
1
2.1819
1
2.1793
1
2.2030
1
2.1828
1
2.1791
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 2.2089
4
2.3261
4
2.1712
4
2.3182
4
2.1799
4
2.1799
4
2.1746
4
2.1802
4
2.1802
4
2.1480
4
  2.1738
4
2.1500
4
2.1810
4
2.1562
4
2.1415
1
2.1943
4
2.1590
4
2.1393
1
MP2=FULL 2.2087
4
2.3261
4
2.1700
4
2.3185
4
2.1757
4
2.1757
4
2.1702
4
2.1766
4
2.1766
4
2.1321
4
  2.1735
4
  2.1792
4
2.1494
4
2.1384
1
2.1920
4
2.1493
4
2.1320
1
ROMP2 2.1950
1
  2.1674
1
2.3315
1
2.1740
1
2.1740
1
2.1652
1
2.1766
1
2.1766
1
2.1373
1
  2.1666
1
  2.1738
1
2.1447
1
  2.1884
1
   
MP3         2.1844
4
  2.1790
4
        2.1801
4
  2.1868
4
2.1625
4
       
MP3=FULL   2.3286
4
2.1749
4
2.3220
4
2.1812
4
2.1812
4
2.1756
4
2.1829
4
2.1829
4
2.1393
4
  2.1805
4
  2.1854
4
2.1574
4
  2.1977
4
2.1572
4
 
MP4   2.3412
4
    2.1926
4
      2.1934
4
    2.1880
4
  2.1942
4
2.1678
4
  2.2074
4
2.1706
4
 
MP4=FULL   2.3413
4
    2.1887
4
      2.1909
4
        2.1924
4
2.1610
4
  2.2051
4
2.1612
4
 
B2PLYP 2.2130
4
2.3115
4
2.1838
4
2.3075
4
2.1936
4
2.1936
4
2.1882
4
2.1957
4
2.1957
4
2.1604
4
  2.1921
4
  2.1948
4
2.1773
4
  2.2022
4
2.1793
4
 
B2PLYP=FULL 2.2129
4
2.3115
4
2.1834
4
2.3075
4
2.1922
4
2.1922
4
2.1868
4
2.1946
4
2.1946
4
2.1555
4
  2.1920
4
  2.1943
4
2.1752
4
  2.2014
4
2.1764
4
 
B2PLYP=FULLultrafine 2.2125
4
2.3114
4
2.1831
4
2.3075
4
2.1919
4
2.1919
4
2.1866
4
2.1943
4
2.1943
4
2.1553
4
  2.1916
4
  2.1940
4
2.1750
4
  2.2011
4
2.1763
4
 
Configuration interaction CID   2.3198
4
2.1700
4
2.3115
4
2.1770
4
    2.1761
4
                     
CISD   2.3231
4
2.1709
4
2.3158
4
2.1779
4
    2.1772
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
Quadratic configuration interaction QCISD   2.3398
4
2.1801
4
2.3346
4
2.1886
4
2.1886
4
2.1833
4
2.1885
4
2.1885
4
2.1533
4
  2.1839
4
  2.1905
4
2.1636
4
  2.2017
4
2.1657
4
 
QCISD(T)         2.1938
4
    2.1949
4
      2.1898
4
  2.1956
4
2.1689
4
  2.2079
4
2.1714
4
 
QCISD(T)=FULL         2.1901
4
  2.1849
4
            2.1938
4
2.1539
1
2.1497
1
2.2057
4
2.1627
4
2.1443
1
QCISD(TQ)         2.1925
1
  2.1830
1
            2.1923
1
2.1604
1
2.1524
1
2.2058
1
2.1636
1
2.1505
1
QCISD(TQ)=FULL         2.1884
1
  2.1786
1
            2.1906
1
2.1544
1
  2.2037
1
   
Coupled Cluster CCD   2.3314
4
2.1765
4
2.3248
4
2.1850
4
2.1850
4
2.1795
4
2.1845
4
2.1845
4
2.1510
4
  2.1800
4
  2.1869
4
2.1610
4
  2.1983
4
2.1631
4
 
CCSD         2.1872
4
        2.1524
4
  2.1826
4
  2.1892
4
2.1627
4
2.1476
1
2.2002
4
2.1646
4
2.1456
1
CCSD=FULL         2.1836
4
        2.1387
4
  2.1822
4
  2.1876
4
2.1568
4
2.1452
1
2.1981
4
2.1559
4
2.1396
1
CCSD(T)         2.1929
4
2.1929
4
2.1823
1
2.1938
4
2.1939
1
2.1478
1
  2.1899
3
  2.1947
4
2.1593
1
2.1514
1
2.2070
4
2.1708
4
2.1496
1
CCSD(T)=FULL         2.1893
4
            2.1884
4
  2.1930
4
2.1618
4
2.1490
1
2.2047
4
2.1616
4
2.1436
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

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         2.2802
4
  2.2835
4
  2.2851
4
2.2810
4
density functional B3LYP         2.3165
4
  2.3167
4
  2.3192
4
2.3076
4
wB97X-D         2.2843
4
  2.2858
4
  2.2875
4
2.2785
4
Moller Plesset perturbation MP2         2.3240
4
  2.3274
4
  2.3202
4
2.3170
4
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.