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Comparison of levels of theory for Li-C


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 2.1309
5
PM3 2.1541
5
PM6 2.3578
5
composite G2 2.2022
5
G3 2.2022
5
G3B3 2.1876
5
G4 2.1760
5
CBS-Q 2.2010
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 cc-pCVTZ
hartree fock HF 2.0826
5
2.3384
5
2.3384
5
2.3457
5
2.2410
5
2.2408
5
2.3496
5
2.3276
5
2.3273
5
2.1834
5
  2.3379
5
2.1272
5
2.3581
5
2.3253
5
2.1807
5
2.3505
5
2.3258
5
2.3133
5
2.5484
3
ROHF   1.9161
1
1.9161
1
1.9073
1
1.9000
1
1.9000
1
1.9071
1
1.8781
1
1.8781
1
    1.8929
1
  1.9163
1
1.8822
1
1.8808
1
1.9081
1
1.8831
1
1.8816
1
2.5330
3
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
  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
2.1988
5
2.1745
5
2.1930
5
2.2030
5
2.1800
5
2.1795
5
2.1771
5
  2.2425
4
  2.2021
5
2.1789
5
    2.3422
3
  2.3323
3
B1B95 2.0877
5
2.1926
5
2.1926
5
2.3430
5
2.1810
5
2.1854
5
2.1749
1
2.1629
5
2.1620
5
1.9690
4
  2.2189
4
  2.1991
5
2.2310
4
  1.9430
2
2.4069
2
  2.5214
2
B3LYP 2.1225
5
2.1912
5
2.1912
5
2.1907
5
2.1844
5
2.1841
5
2.1921
5
2.1699
5
2.1692
5
2.1677
5
  2.1824
5
2.1214
5
2.1937
5
1.9154
3
2.1678
5
2.1904
5
2.1699
5
2.1688
5
2.3306
3
B3LYPultrafine   2.3527
3
    2.1844
5
2.3497
3
2.3567
3
2.3349
3
      2.3465
3
  2.2476
4
2.2197
4
  2.2426
4
2.1715
5
  2.3306
3
B3PW91 2.1251
5
2.1966
5
2.1966
5
2.1963
5
2.1893
5
2.1890
5
2.1943
5
2.1734
5
2.1727
5
2.1726
5
  2.2354
4
  2.1996
5
2.1710
5
        2.3267
3
mPW1PW91 2.0867
5
2.3381
5
2.3381
5
2.3430
5
2.1849
5
2.1846
5
2.2052
5
2.1667
5
2.1660
5
2.1666
5
  2.2219
4
  2.1851
5
2.1877
5
  2.2476
4
2.2148
4
  2.3217
3
M06-2X 2.1405
4
2.2425
4
2.1817
4
2.2437
4
2.1818
5
2.2342
4
2.2394
4
2.2179
4
2.2179
4
2.2184
4
  2.2295
4
  2.2463
4
2.2186
4
  2.2392
4
2.2187
4
  2.3178
3
PBEPBE 2.1363
5
2.1999
5
2.1999
5
2.1988
5
2.1923
5
2.1920
5
2.1997
5
2.1769
5
2.1762
5
2.1758
5
  2.2391
4
2.1253
5
2.2020
5
2.1745
5
  2.2508
4
2.2274
4
  2.3162
3
PBEPBEultrafine   2.3591
3
    2.2439
4
2.3558
3
2.3625
3
2.3398
3
      2.3516
3
  2.2563
4
2.2261
4
  2.2509
4
2.2271
4
  2.3162
3
PBE1PBE 2.1046
4
2.2454
4
2.2454
4
2.4344
4
2.1819
5
2.2336
4
2.2552
4
2.2127
4
2.2127
4
2.2143
4
  2.2193
4
  2.2500
4
2.2112
4
  2.2451
4
2.2116
4
  2.3573
3
HSEh1PBE 2.1488
4
2.1926
5
2.2452
4
2.2478
4
2.1855
5
2.2379
4
2.1911
5
2.2205
4
2.2205
4
2.2213
4
  2.2313
4
  2.2502
4
2.1675
5
  2.2429
4
2.2201
4
  2.3215
3
TPSSh   2.3605
3
2.3605
3
2.3657
3
2.2427
4
2.3561
3
2.2453
4
2.3393
3
  1.8953
2
  2.3484
3
  2.3665
3
2.2277
4
  2.3584
3
2.3374
3
  2.3253
3
wB97X-D     2.3325
5
  2.1416
5
  2.3282
5
  2.1302
5
    2.3224
5
  2.3282
5
2.1298
5
    2.1304
5
   
B97D3   2.1521
5
    2.1472
5
  2.1499
5
  2.1357
5
  2.1372
5
      2.1355
5
    2.1937
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 cc-pCVTZ
Moller Plesset perturbation MP2 2.1267
5
2.2183
5
2.2183
5
2.2239
5
2.1836
5
2.2045
5
2.2112
5
1.8945
2
2.1859
5
2.1864
5
  2.1960
5
2.1354
5
2.2195
5
2.1885
5
2.2379
4
2.2193
5
2.1924
5
2.2401
4
2.3333
3
MP2=FULL 2.1264
5
2.2173
5
2.2173
5
2.2212
5
2.1975
5
2.1970
5
2.1949
5
2.1804
5
2.1796
5
2.1718
5
  2.2423
4
  2.2117
5
2.1735
5
2.2197
4
2.1860
5
2.2209
4
2.2149
4
2.3206
3
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         2.2013
5
  2.1863
5
        2.3551
3
  2.3815
3
2.3484
3
        2.3474
3
MP3=FULL         2.2441
4
  2.2360
4
        2.3522
3
  2.3749
3
2.3347
3
        2.3359
3
MP4   2.3796
5
    2.2032
5
      2.1799
5
    2.2332
4
  2.2847
4
2.2328
4
  2.2847
4
2.2385
4
  2.3423
3
MP4=FULL   2.4639
4
    2.2419
4
      2.2206
4
        2.2759
4
2.2103
4
  2.2706
4
2.2098
4
  2.3293
3
B2PLYP 2.2688
3
2.3597
3
2.3597
3
2.3687
3
2.2635
4
2.3547
3
2.3613
3
2.3392
3
2.3392
3
2.3376
3
  2.3495
3
  2.3674
3
2.2299
4
  2.3701
3
2.3346
3
  2.3283
3
B2PLYP=FULL 2.2687
3
2.3592
3
2.3592
3
2.3674
3
2.3523
3
2.3523
3
2.3549
3
2.3375
3
2.3375
3
2.3333
3
  2.3485
3
  2.3652
3
2.3351
3
  2.3548
3
2.3349
3
  2.3242
3
Configuration interaction CID   2.2169
5
2.2169
5
2.2232
5
2.2005
5
    2.1806
5
                      2.3522
3
CISD   2.2195
5
2.2195
5
2.2256
5
2.2021
5
    2.1818
5
                      2.3525
3
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 cc-pCVTZ
Quadratic configuration interaction QCISD   2.2241
5
2.2241
5
2.2309
5
2.2057
5
2.2054
5
2.2105
5
2.1852
5
2.2344
4
2.2372
4
  2.2438
4
  2.2202
5
2.2372
4
  2.2697
4
2.2403
4
  2.3519
3
QCISD(T)         2.2529
4
            2.2339
4
  2.2885
4
2.2351
4
  2.2874
4
2.2411
4
  2.3452
3
QCISD(T)=FULL         2.3593
3
  2.3824
3
            2.3985
3
2.3237
3
2.3194
3
2.4177
3
2.3265
3
2.3124
3
2.3327
3
QCISD(TQ)         2.3646
3
  2.3873
3
            2.4007
3
2.3447
3
2.1420
1
2.4841
2
2.0413
2
   
QCISD(TQ)=FULL         2.3559
3
  2.3743
3
            2.0851
2
2.0070
2
  2.3956
3
2.4220
2
   
Coupled Cluster CCD   2.2192
5
2.2192
5
2.2259
5
2.2025
5
2.2023
5
2.2077
5
2.1826
5
2.2319
4
2.2354
4
  2.2412
4
  2.2176
5
2.2354
4
  2.2676
4
2.2386
4
  2.3496
3
CCSD         2.2524
4
        2.3542
3
  2.2323
4
  2.2894
4
2.2384
4
2.2566
3
2.2863
4
2.2418
4
2.2379
4
2.3511
3
CCSD=FULL         2.2450
4
        2.3362
3
  2.2400
4
  2.2637
4
2.2218
4
2.2164
4
2.2352
4
2.2173
4
2.2102
4
2.3338
3
CCSD(T)         2.2522
4
            2.2333
4
  2.2875
4
2.2346
4
2.2333
4
2.2865
4
2.2404
4
2.2365
4
2.3446
3
CCSD(T)=FULL         2.2437
4
            2.2290
4
  2.2788
4
2.2118
4
2.2075
4
2.2833
4
2.2125
4
2.2002
4
2.3318
3
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 cc-pCVTZ

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         2.3943
5
2.3549
5
2.3136
5
2.3161
5
2.3614
5
2.3553
5
density functional B3LYP         2.2393
5
2.2309
5
2.1849
5
2.1776
5
2.2059
5
2.2046
5
Moller Plesset perturbation MP2         2.2656
5
2.2386
5
2.1988
5
2.1757
5
2.2443
5
2.2362
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.