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Comparison of levels of theory for C-Li


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 AM1 2.1310
5
PM3 2.1542
5
PM6 2.3578
5
composite G2 2.2021
5
G3 2.2021
5
G3B3 2.1879
5
G3MP2 2.0006
1
G4 2.1760
5
CBS-Q 2.2012
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.0825
5
2.3384
5
2.3384
5
2.3457
5
2.2410
5
2.2408
5
2.3496
5
2.3278
5
2.3273
5
2.1832
5
1.9579
2
2.3379
5
2.3581
5
2.3251
5
2.1805
5
2.3504
5
2.3257
5
2.3131
5
2.5484
3
1.9965
1
2.3258
5
ROHF   1.9503
3
1.9503
3
1.9447
3
1.9499
3
1.9496
3
1.9532
3
1.9316
3
1.9307
3
  1.9579
2
1.9416
3
1.9615
3
1.9313
3
1.9310
3
1.9516
3
1.9324
3
1.9316
3
2.5330
3
1.9965
1
1.9838
1
density functional LSDA 2.0814
5
2.1796
5
2.1796
5
2.1776
5
2.1595
5
2.1590
5
2.1718
5
2.1405
5
2.1398
5
2.1528
5
1.8938
1
2.1992
4
2.1779
5
2.1371
5
  2.1641
5
2.1873
4
  2.2908
3
   
BLYP 2.1391
5
2.2001
5
2.2001
5
2.1987
5
2.1745
5
2.1930
5
2.2030
5
2.1802
5
2.1796
5
2.1772
5
1.9471
2
2.1939
5
2.2023
5
2.1790
5
  1.9630
2
2.2514
4
  2.3323
3
1.9889
1
1.9803
1
B1B95 2.0877
5
2.1923
5
2.1923
5
2.3429
5
2.1810
5
2.1858
5
2.0779
2
2.1626
5
2.1620
5
1.9691
4
1.9610
1
2.1704
5
2.1990
5
2.2310
4
  1.9431
2
2.2576
3
  2.5214
2
  1.9598
1
B3LYP 2.1225
5
2.1912
5
2.1912
5
2.1906
5
2.1844
5
2.1841
5
2.1921
5
2.1699
5
2.1694
5
2.1679
5
1.9378
2
2.1824
5
2.1938
5
1.9157
3
2.1678
5
2.1904
5
2.1700
5
2.1688
5
2.3306
3
1.9752
1
1.9664
1
B3LYPultrafine   2.2612
4
    2.1844
5
2.2567
4
2.2638
4
2.2438
4
  1.9614
1
1.9378
2
2.2557
4
2.1938
5
2.1687
5
  2.1905
5
2.1715
5
  2.3306
3
1.9752
1
1.9664
1
B3PW91 2.1251
5
2.1966
5
2.1966
5
2.1963
5
2.1893
5
2.1890
5
2.1944
5
2.1733
5
2.1727
5
2.1727
5
1.9383
2
2.1845
5
2.1996
5
2.1710
5
  1.9556
2
1.9366
2
  2.3267
3
1.9742
1
1.9628
1
mPW1PW91 2.0866
5
2.3381
5
2.3381
5
2.3429
5
2.1850
5
2.1847
5
2.2053
5
2.1665
5
2.1660
5
2.1666
5
1.9364
2
2.1732
5
2.1851
5
2.1877
5
  2.1938
5
2.1638
5
  2.3217
3
1.9722
1
1.9607
1
M06-2X 2.1127
5
2.1887
5
2.1817
4
2.1889
5
2.1818
5
2.1818
5
2.1873
5
2.1670
5
2.1667
5
2.1665
5
2.1585
5
2.1785
5
2.1923
5
2.1662
5
  2.1866
5
2.1664
5
  2.3178
3
1.9713
1
1.9581
1
PBEPBE 2.1363
5
2.1998
5
2.1998
5
2.1987
5
2.1924
5
2.1921
5
2.1996
5
2.1768
5
2.1762
5
2.1758
5
1.9419
2
2.1891
5
2.2019
5
2.1746
5
  2.1982
5
2.1756
5
  2.3162
3
1.9805
1
1.9698
1
PBEPBEultrafine   2.2680
4
    2.1924
5
2.2631
4
2.2696
4
2.2489
4
  1.9674
1
1.9419
2
2.2611
4
2.2020
5
2.1744
5
  2.1983
5
2.1754
5
  2.3162
3
1.9805
1
1.9698
1
PBE1PBE 2.0849
5
2.1928
5
2.1928
5
2.3419
5
2.1819
5
2.1821
5
2.2004
5
2.1631
5
2.1626
5
2.1632
5
1.9350
2
2.1707
5
2.1955
5
2.1604
5
  2.1914
5
2.1609
5
  2.3573
3
1.9706
1
1.9593
1
HSEh1PBE 2.1204
5
2.1926
5
2.1926
5
2.1927
5
2.1858
5
2.1854
5
2.1911
5
2.1695
5
2.1690
5
2.1689
5
1.9361
2
2.1806
5
2.1958
5
2.1675
5
  2.1899
5
2.1680
5
  2.3215
3
1.9717
1
1.9607
1
TPSSh 1.9329
2
2.2683
4
2.2683
4
2.2697
4
2.2427
4
2.2635
4
2.2453
4
2.2483
4
1.9411
2
1.8989
3
1.9423
2
2.2585
4
2.2725
4
2.2277
4
1.9391
2
2.2664
4
2.2453
4
1.9401
2
2.3253
3
1.9832
1
1.9698
1
wB97X-D 1.9285
2
1.9581
2
2.3325
5
1.9496
2
2.1416
5
1.9580
2
2.3282
5
1.9477
2
2.1302
5
1.9411
2
1.9471
2
2.3224
5
2.3282
5
2.1298
5
1.9432
2
1.9619
2
2.1304
5
1.9435
2
  1.9743
1
1.9648
1
B97D3 1.9511
2
2.2135
4
1.9753
2
1.9680
2
2.2055
5
1.9754
2
2.2246
5
1.9643
2
2.1923
5
1.9581
2
2.1942
5
2.2034
5
1.9819
2
2.1919
5
1.9607
2
1.9807
2
2.1937
5
1.9617
2
  2.0059
1
2.1941
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.1268
5
2.2183
5
2.2183
5
2.2239
5
2.1836
5
2.2046
5
2.2114
5
1.9046
3
2.1858
5
2.1864
5
1.9595
2
2.1960
5
2.2194
5
2.1887
5
2.1870
5
2.2191
5
2.1925
5
2.1890
5
2.3333
3
2.0098
1
1.9900
1
MP2=FULL 2.1265
5
2.2173
5
2.2173
5
2.2213
5
2.1975
5
2.1971
5
2.1950
5
2.1805
5
2.1796
5
2.1719
5
1.9443
2
2.1924
5
2.2116
5
2.1735
5
2.1687
5
2.1858
5
2.1691
5
2.1630
5
2.3206
3
1.9649
1
1.9605
1
ROMP2 1.7800
1
1.9301
1
1.9301
1
1.9247
1
1.9061
1
1.9061
1
1.9175
1
1.8842
1
1.8842
1
1.8957
1
  1.8978
1
1.9297
1
1.8953
1
  1.9309
1
    2.3333
3
   
MP3         2.2014
5
  2.1863
5
      1.9545
2
2.2641
4
2.2884
4
2.2559
4
        2.3474
3
2.0065
1
1.9834
1
MP3=FULL   1.9836
2
1.9836
2
1.9806
2
2.2441
4
1.9638
2
2.2360
4
1.9464
2
1.9450
2
1.9321
2
1.9398
2
2.2611
4
2.2813
4
2.2420
4
  1.9341
2
1.9314
2
  2.3359
3
1.9545
1
1.9526
1
MP4   2.3795
5
    2.2033
5
      2.1801
5
  1.9877
1
2.1864
5
2.2310
5
2.1832
5
  2.2311
5
2.1887
5
  2.3423
3
2.0124
1
1.9896
1
MP4=FULL   2.3783
5
    2.1952
5
      2.1720
5
  1.9709
1
  2.2222
5
2.1621
5
  2.2081
5
2.1597
5
  2.3293
3
1.9576
1
1.9576
1
B2PLYP 2.2062
4
2.2698
4
2.2698
4
2.2742
4
2.2635
4
2.2630
4
2.2694
4
2.2483
4
2.2477
4
2.2450
4
1.9431
2
2.2587
4
2.2729
4
2.2299
4
  2.2755
4
2.2440
4
  2.3283
3
1.9863
1
 
B2PLYP=FULL 2.2061
4
2.2693
4
2.2694
4
2.2732
4
2.2612
4
2.2604
4
2.2638
4
2.2465
4
2.2458
4
2.2407
4
1.9385
2
2.2575
4
2.2704
4
2.2428
4
  2.2599
4
2.2422
4
  2.3242
3
1.9719
1
1.9700
1
B2PLYP=FULLultrafine 1.9290
2
1.9579
2
1.9579
2
1.9513
2
2.1827
5
1.9528
2
1.9567
2
1.9396
2
1.9383
2
1.9302
2
1.9385
2
1.9518
2
2.2059
5
2.1625
5
  1.9480
2
2.1633
5
    1.9725
1
1.9634
1
Configuration interaction CID   2.2170
5
2.2170
5
2.2232
5
2.2005
5
    2.1807
5
    1.9524
2
  2.0075
1
1.9764
1
        2.3522
3
2.0032
1
1.9799
1
CISD   2.2195
5
2.2195
5
2.2257
5
2.2021
5
    2.1820
5
    1.9530
2
  2.0088
1
1.9771
1
        2.3525
3
2.0034
1
1.9803
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.2241
5
2.2241
5
2.2310
5
2.2057
5
2.2054
5
2.2106
5
2.1854
5
2.1847
5
2.1859
5
1.9567
2
2.1945
5
2.2204
5
2.1861
5
  2.2185
5
2.1893
5
  2.3519
3
2.0092
1
1.9854
1
QCISD(T)         2.2056
5
    1.9919
1
    1.9860
1
2.1871
5
2.2343
5
2.1846
5
  2.2332
5
2.1903
5
  2.3452
3
2.0121
1
1.9877
1
QCISD(T)=FULL         2.2722
4
  2.2887
4
      1.9696
1
  2.3011
4
2.2348
4
2.2298
4
2.3026
4
2.2344
4
2.2218
4
2.3327
3
1.9570
1
1.9563
1
QCISD(TQ)         2.2775
4
  2.2945
4
      1.9854
1
  2.3049
4
2.2540
4
2.1420
1
2.3281
3
2.0231
3
    2.0120
1
 
QCISD(TQ)=FULL         2.2696
4
  2.3743
3
      1.9692
1
  2.0851
2
2.0070
2
  2.2860
4
2.4220
2
       
Coupled Cluster CCD   2.2192
5
2.2192
5
2.2259
5
2.2026
5
2.2023
5
2.2077
5
2.1828
5
2.1822
5
2.1840
5
1.9559
2
2.1920
5
2.2178
5
2.1845
5
  2.2167
5
2.1879
5
  2.3496
3
2.0089
1
1.9852
1
CCSD         2.2044
5
2.0109
1
2.0128
1
1.9885
1
1.9853
1
2.2607
4
1.9563
2
2.1852
5
2.2343
5
2.1870
5
2.1874
4
2.2316
5
2.1904
5
2.1865
5
2.3511
3
2.0090
1
1.9850
1
CCSD=FULL         2.1974
5
        2.2429
4
1.9420
2
2.1906
5
2.2121
5
2.1707
5
2.1651
5
2.1790
5
2.1651
5
2.2102
4
2.3338
3
1.9547
1
1.9547
1
CCSD(T)         2.2050
5
2.0145
1
2.0159
1
1.9915
1
1.9886
1
1.9800
1
1.9858
1
2.1865
5
2.2335
5
2.1842
5
2.1826
5
2.2324
5
2.1898
5
2.1855
5
2.3446
3
2.0119
1
1.9875
1
CCSD(T)=FULL         2.1971
5
          1.9695
1
2.1823
5
2.2251
5
2.1630
5
2.1582
5
2.2181
5
2.1616
5
2.1501
5
2.3318
3
1.9569
1
1.9561
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.3944
5
2.3549
5
2.3134
5
2.3160
5
2.3613
5
2.3552
5
    2.1272
5
ROHF                 1.9856
1
density functional BLYP                 1.9837
1
B1B95                 1.9619
1
B3LYP 2.2393
5
2.2308
5
2.1850
5
2.1774
5
2.2057
5
2.2045
5
    2.1214
5
B3LYPultrafine                 1.9691
1
B3PW91                 1.9648
1
mPW1PW91                 1.9625
1
M06-2X                 1.9629
1
PBEPBE                 2.1253
5
PBEPBEultrafine                 1.9730
1
PBE1PBE                 1.9613
1
HSEh1PBE                 1.9627
1
TPSSh                 1.9710
1
wB97X-D 1.9936
2
1.9956
2
1.9239
2
1.9330
2
1.9647
2
1.9598
2
    1.9663
1
B97D3                 1.9967
1
Moller Plesset perturbation MP2 2.2657
5
2.2387
5
2.1988
5
2.1758
5
2.2444
5
2.2362
5
    2.1354
5
MP2=FULL                 1.9773
1
MP3                 1.9804
1
MP3=FULL                 1.9713
1
MP4                 1.9867
1
MP4=FULL                 1.9767
1
B2PLYP                 1.9737
1
B2PLYP=FULL                 1.9708
1
B2PLYP=FULLultrafine                 1.9708
1
Configuration interaction CID                 1.9784
1
CISD                 1.9791
1
Quadratic configuration interaction QCISD                 1.9839
1
QCISD(T)                 1.9850
1
QCISD(T)=FULL                 1.9756
1
QCISD(TQ)                 1.9843
1
Coupled Cluster CCD                 1.9827
1
CCSD                 1.9833
1
CCSD=FULL                 1.9746
1
CCSD(T)                 1.9847
1
CCSD(T)=FULL                 1.9755
1
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.