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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for C-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 1.5043
801
PM3 1.4678
724
PM6 1.4936
2120
composite G2 1.4696
1669
G3 1.4784
1950
G3B3 1.4783
2110
G3MP2 1.4590
60
G4 1.4655
1959
CBS-Q 1.4727
1349
molecular mechanics DREIDING 1.5414
17

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1.4742
1932
1.4679
2057
1.4709
1963
1.4618
1968
1.4670
2347
1.4603
1964
1.4488
1087
1.4599
1959
1.4591
1948
1.4609
1933
1.4591
1226
1.4152
8
1.4801
2175
1.4614
1973
1.4575
1891
1.4333
236
1.4632
1741
1.4599
1653
1.4387
151
1.4031
18
1.3496
7
1.3435
8
  1.3147
1
1.4545
36
ROHF 1.4488
45
1.4540
132
1.4569
120
1.4463
116
1.4504
137
1.4533
123
1.4510
130
1.4489
130
1.4501
107
1.4506
50
1.3858
2
  1.4284
44
1.4518
130
1.4476
130
1.4578
49
1.4506
95
1.4491
81
1.4468
40
    1.3504
1
     
density functional LSDA 1.4775
1993
1.4633
2004
1.4644
2005
1.4559
2034
1.4517
2028
1.4521
2010
1.4530
2005
1.4481
2025
1.4493
1991
1.4493
1962
1.4037
10
1.4118
8
1.4316
554
1.4534
2006
1.4462
1997
1.4302
43
1.4547
1734
1.4247
344
1.4306
33
  1.3302
1
1.3209
1
  1.3216
1
 
SVWN 1.4245
10
1.4841
2020
1.4171
10
1.4171
10
1.4752
1996
1.4361
554
1.4783
2019
1.4327
554
1.4326
554
1.4329
550
1.4037
10
1.4118
8
1.5138
1805
1.4381
553
1.4301
548
1.3421
3
1.4356
363
1.4275
320
1.3423
3
  1.3302
1
1.3209
1
  1.3216
1
 
BLYP 1.5071
1932
1.4892
1993
1.4864
1544
1.4818
1988
1.4989
2426
1.4772
2004
1.4791
1976
1.4707
1538
1.4762
1927
1.4808
1899
1.4251
10
1.4340
8
1.4556
556
1.4792
1942
1.4739
1963
1.3590
3
1.4862
1107
1.4552
139
1.3593
3
  1.3420
1
1.3333
1
  1.3343
1
 
B1B95 1.4810
1958
1.4705
1990
1.4709
1984
1.4627
1982
1.4600
1924
1.4591
1982
1.4592
2001
1.4562
1966
1.4571
1960
1.4581
1896
1.4079
10
1.4159
8
1.4376
568
1.4589
1971
1.4533
1969
1.4290
46
1.4614
1647
1.4453
881
1.4344
36
  1.3950
2
1.3889
2
  1.3205
1
 
B3LYP 1.4946
1957
1.4835
2035
1.4783
1990
1.4701
1989
1.4663
2069
1.4661
2001
1.4693
2047
1.4648
1980
1.4560
968
1.4719
2177
1.4802
981
1.4231
8
1.4876
2218
1.4669
1992
1.4642
1972
1.4426
197
1.4615
1012
1.4793
1996
1.4435
152
1.4118
18
1.3608
7
1.3522
8
  1.3249
1
1.4625
36
B3LYPultrafine 1.4333
10
1.5105
249
1.4061
11
1.4064
11
1.4704
1772
1.4570
241
1.4532
387
1.4549
241
1.3974
11
1.3974
11
1.4147
10
1.4231
8
1.4545
255
1.4533
446
1.4523
906
1.3486
3
1.4482
333
1.4605
1783
1.3488
3
  1.3325
1
1.3399
2
  1.3249
1
 
B3PW91 1.4764
964
1.4756
1963
1.4765
1952
1.4679
1950
1.4651
1912
1.4654
1945
1.4604
1505
1.4616
1924
1.4548
917
1.4678
1879
1.4120
10
1.4201
8
1.4439
531
1.4651
1943
1.4604
1933
1.3471
3
1.4714
1116
1.4572
174
1.3472
3
  1.3313
1
1.3234
1
  1.3240
1
 
mPW1PW91 1.4717
1040
1.4716
1983
1.4685
1168
1.4635
1956
1.4613
1958
1.4604
1977
1.4615
1986
1.4586
1981
1.4589
1942
1.4643
1900
1.4102
10
1.4181
8
1.4408
549
1.4610
1975
1.4508
1287
1.3451
3
1.4646
1362
1.4365
330
1.3453
3
  1.3293
1
1.3216
1
  1.3223
1
 
M06-2X 1.4688
567
1.4777
571
1.4890
1702
1.4531
567
1.4833
2008
1.4504
561
1.4515
566
1.4495
566
1.4490
567
1.4498
657
1.4115
10
1.4196
8
1.4457
526
1.4516
566
1.4483
661
1.3458
3
1.4473
386
1.4439
424
1.3460
3
  1.3288
1
1.3213
1
  1.3220
1
 
PBEPBE 1.4843
992
1.4850
1929
1.4795
1013
1.4653
1006
1.4766
1898
1.4697
1935
1.4708
1933
1.4677
1947
1.4682
1938
1.4736
1880
1.4819
1035
1.4283
8
1.4499
543
1.4701
1897
1.4654
1917
1.4404
45
1.4596
405
1.4557
473
1.4419
36
  1.3397
1
1.3323
1
  1.3330
1
1.4685
36
PBEPBEultrafine 1.4372
10
1.5163
248
1.4333
10
1.4315
10
1.4726
1561
1.4618
240
1.4627
240
1.4593
240
1.4224
10
1.4227
10
1.4199
10
1.4283
8
1.4582
255
1.4572
455
1.4515
451
1.3556
3
1.4532
319
1.4439
306
1.3558
3
  1.3397
1
1.3323
1
  1.3330
1
 
PBE1PBE 1.4627
540
1.4703
548
1.4703
548
1.4463
545
1.4810
2034
1.4432
544
1.4437
544
1.4408
544
1.4405
545
1.4408
545
1.4105
10
1.4184
8
1.4404
532
1.4438
544
1.4384
544
1.3457
3
1.4426
360
1.4358
319
1.3459
3
  1.3299
1
1.3226
1
  1.3233
1
 
HSEh1PBE 1.4708
562
1.5092
2061
1.4750
570
1.4520
563
1.4820
1996
1.4490
562
1.4892
2031
1.4470
562
1.4467
563
1.4470
563
1.4103
10
1.4182
8
1.4434
522
1.4498
562
1.4959
2041
1.3457
3
1.4455
382
1.4375
327
1.3458
3
  1.3298
1
1.3223
1
  1.3230
1
 
TPSSh 1.4696
36
1.5021
288
1.5028
288
1.4581
281
1.4971
2145
1.4546
280
1.4974
2137
1.4526
280
1.4339
36
1.4825
2103
    1.4575
249
1.4554
280
1.4917
2139
1.4747
7
1.4446
233
1.4404
208
1.4744
7
  1.3340
1
1.3457
2
  1.3272
1
 
wB97X-D 1.4796
73
1.4559
73
1.4908
2422
1.4536
73
1.4868
2436
1.4543
72
1.4907
2434
1.4527
72
1.4846
2422
1.4500
73
    1.4858
2434
1.4907
2434
1.4814
2436
1.4689
7
1.4468
64
1.4856
2277
1.4688
7
        1.3220
1
 
B97D3 1.4855
7
1.5028
2401
1.4928
7
1.4767
7
1.4991
2399
1.4929
6
1.4940
6
1.4934
6
1.4966
2401
1.4536
7
    1.4921
6
1.4923
6
1.4896
6
1.5385
4
1.4936
6
1.4988
2217
1.5383
4
        1.3314
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.4996
972
1.4869
2019
1.4861
1932
1.4865
1936
1.4862
2343
1.4695
1945
1.4742
1996
1.5005
2282
1.4731
1921
1.4690
1459
1.4151
10
1.4256
8
1.4889
2194
1.4774
1966
1.4665
1566
1.4059
64
1.4751
958
1.4514
840
1.3986
61
1.4104
17
1.3491
9
1.3384
10
  1.3333
1
1.4682
36
MP2=FULL 1.4983
954
1.4813
1278
1.4822
1160
1.4828
1162
1.4700
2014
1.4649
1460
1.4659
1495
1.4703
1912
1.4700
902
1.4586
987
1.4116
10
1.4219
8
1.4671
549
1.4740
1263
1.4566
1294
1.4006
63
1.4877
485
1.4610
498
1.3987
62
1.4101
18
1.3480
9
1.3358
10
  1.3290
1
1.4666
36
ROMP2 1.4642
64
1.4520
56
1.4523
53
1.4549
56
1.4351
56
1.4347
56
1.4358
56
1.4377
56
1.4380
56
1.4342
55
1.3833
2
  1.4283
35
1.4447
56
1.4340
52
1.4142
12
1.4403
53
1.3412
13
1.4137
12
        1.3332
1
 
MP3 1.4408
10
1.4332
10
1.4332
10
1.4351
10
1.4662
1811
1.4172
10
1.4924
2119
1.4208
10
1.4211
10
1.4168
10
1.4155
10
1.4251
8
1.4461
233
1.4575
233
1.4456
233
1.3490
3
1.4308
10
1.4160
10
1.1968
1
  1.3415
1
1.3281
1
  1.3301
1
 
MP3=FULL   1.4662
51
1.4687
51
1.4654
51
1.4924
2101
1.4536
50
1.4925
1957
1.4566
50
1.4522
51
1.4451
51
    1.4498
219
1.4608
219
1.4429
214
  1.4586
46
1.4437
30
    1.3406
1
1.3259
1
  1.3259
1
 
MP4 1.4163
29
1.4703
562
1.4767
25
1.4963
62
1.4573
636
1.4317
11
1.4339
11
1.4040
15
1.4440
407
1.3685
20
1.4211
10
1.4314
8
1.4428
249
1.4526
286
1.4252
229
1.3573
3
1.4464
216
1.4200
114
1.3577
3
  1.3494
1
1.3564
2
  1.3384
1
 
MP4=FULL 1.4430
10
1.4680
320
1.4394
10
1.4403
10
1.4511
332
1.4209
10
1.4236
10
1.4249
10
1.4477
282
1.4177
10
1.4175
10
1.4277
8
1.4296
9
1.4527
294
1.4253
161
1.3541
3
1.4474
201
1.4107
99
1.3543
3
  1.3484
1
1.3539
2
  1.3340
1
 
B2PLYP 1.4809
311
1.4994
319
1.5000
319
1.4615
311
1.4934
1820
1.4542
310
1.4522
329
1.4540
310
1.4530
311
1.4521
440
1.3622
3
1.3278
1
1.4513
308
1.4578
310
1.4815
1841
1.3266
1
1.4513
258
1.4479
347
1.3270
1
  1.3365
1
1.3435
2
  1.3283
1
 
B2PLYP=FULL 1.4807
307
1.4947
339
1.5004
315
1.4615
307
1.4520
330
1.4537
306
1.4527
330
1.4534
306
1.4528
307
1.4504
307
    1.4508
306
1.4574
306
1.4492
303
  1.4510
255
1.4399
235
    1.3362
1
1.3427
2
  1.3271
1
 
B2PLYP=FULLultrafine 1.4852
86
1.4628
86
1.4644
86
1.4612
86
1.4805
1156
1.4560
85
1.4573
85
1.4560
85
1.4533
86
1.4512
86
    1.4537
85
1.4596
85
1.4513
85
  1.4604
63
1.4463
74
      1.3591
1
  1.3271
1
 
Configuration interaction CID 1.3986
23
1.4735
967
1.4772
887
1.4635
881
1.4584
1412
1.4530
36
1.4540
20
1.4540
828
1.4149
34
1.3552
20
1.4097
10
1.4180
8
1.4207
9
1.4327
14
1.4183
11
1.3436
3
1.4243
10
1.4100
10
1.1917
1
  1.3356
1
1.3217
1
  1.3233
1
 
CISD 1.4084
24
1.4750
955
1.4781
891
1.4643
885
1.4675
1361
1.4872
25
1.4468
18
1.4540
846
1.4154
34
1.3647
19
1.4106
10
1.4187
8
1.4217
9
1.4335
14
1.4192
11
1.3446
3
1.4251
10
1.4108
10
1.1932
1
  1.3369
1
1.3230
1
  1.3245
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.4593
122
1.5022
1602
1.4934
962
1.4781
988
1.4654
1272
1.4569
990
1.4568
885
1.4633
1048
1.4559
890
1.4504
689
1.4184
10
1.4265
8
1.4489
485
1.4650
885
1.4415
564
1.3541
4
1.4564
324
1.4359
289
1.2817
2
  1.3451
1
1.3482
2
  1.3326
1
 
QCISD(T) 1.4481
10
1.4648
13
1.4526
11
1.4517
11
1.4492
553
1.4335
11
1.4070
17
1.4618
70
1.4034
34
1.4235
10
1.4225
10
1.4310
8
1.4395
252
1.4547
352
1.4254
226
1.3560
3
1.4374
221
1.4060
118
1.3565
3
  1.3503
1
1.3537
2
  1.3383
1
 
QCISD(T)=FULL         1.4502
176
  1.4523
164
            1.4558
160
1.4098
84
1.4055
13
1.4414
116
1.3886
42
1.3292
8
    1.3681
1
  1.3340
1
 
QCISD(TQ) 1.4488
10
1.4425
10
1.4295
9
1.4317
9
1.4273
35
1.4245
10
1.3892
28
1.4163
9
1.4285
10
1.4240
8
1.4228
8
1.4337
2
1.4839
6
1.4341
32
1.3629
16
1.3026
7
1.3928
28
1.3150
9
1.2888
3
           
QCISD(TQ)=FULL         1.3917
18
  1.3575
12
            1.3867
20
1.3360
9
1.2915
4
1.3579
15
1.3214
7
1.3088
3
           
Coupled Cluster CCD 1.4583
117
1.4870
991
1.4905
925
1.4756
963
1.4716
1511
1.4584
910
1.4580
832
1.4600
923
1.4481
633
1.4416
601
1.4156
10
1.4249
8
1.4457
480
1.4661
834
1.4354
467
1.3523
4
1.4454
338
1.4176
226
1.2797
2
  1.3985
5
1.3819
6
  1.3300
1
 
CCSD 1.4477
10
1.4609
13
1.4485
11
1.4484
11
1.4524
735
1.4298
11
1.4020
17
1.4014
16
1.3799
23
1.4517
229
1.4179
10
1.4260
8
1.4440
354
1.4587
445
1.4452
427
1.3388
19
1.4471
222
1.4382
212
1.2953
12
  1.3445
1
1.3475
2
  1.3320
1
 
CCSD=FULL 1.4474
10
1.4389
10
1.4389
10
1.4402
10
1.4522
476
1.4194
10
1.4217
10
1.4226
10
1.4228
10
1.4469
236
1.4144
10
1.3757
5
1.4421
355
1.4526
389
1.4329
386
1.3356
19
1.4463
226
1.4320
202
1.2906
12
  1.3435
1
1.3279
1
  1.3277
1
 
CCSD(T) 1.4482
10
1.4499
14
1.4524
11
1.4516
11
1.4499
609
1.4563
109
1.4052
27
1.4589
83
1.3878
38
1.4162
19
1.4065
11
1.4307
8
1.4469
263
1.4521
378
1.4157
244
1.3835
24
1.4362
239
1.3940
122
1.3526
20
  1.3511
10
1.3256
10
  1.3380
1
 
CCSD(T)=FULL 1.4479
10
1.4423
10
1.4423
10
1.4432
10
1.4474
396
1.4228
10
1.4253
10
1.4348
8
1.4268
10
1.4193
10
1.4186
10
1.4270
8
1.4402
281
1.4560
327
1.4167
193
1.3948
29
1.4408
196
1.4021
92
1.3441
19
  1.3500
10
1.3361
11
1.3912
1
1.3337
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.4822
1997
1.4776
1973
1.4747
2005
1.4688
1980
1.4692
2001
1.4691
2005
ROHF 1.4195
2
1.4140
2
1.4099
2
1.4001
2
1.4037
2
1.4034
2
density functional LSDA 1.4554
10
1.4478
10
1.4423
10
1.4313
10
1.4282
10
1.4280
10
SVWN 1.4554
10
1.4478
10
1.4423
10
1.4313
10
1.4282
10
1.4280
10
BLYP 1.4654
10
1.4571
10
1.4536
10
1.4420
10
1.4488
10
1.4491
10
B1B95 1.4888
1235
1.4833
1241
1.4697
44
1.4711
38
1.4630
44
1.4630
44
B3LYP 1.4960
2000
1.4896
1969
1.4876
1995
1.4801
1959
1.4807
1988
1.4812
1974
B3LYPultrafine 1.4867
13
1.4778
13
1.4761
13
1.4651
13
1.4702
13
1.4704
13
B3PW91 1.4511
10
1.4437
10
1.4386
10
1.4278
10
1.4336
10
1.4337
10
mPW1PW91 1.4487
10
1.4413
10
1.4361
10
1.4255
10
1.4313
10
1.4314
10
M06-2X 1.4480
10
1.4418
10
1.4336
10
1.4236
10
1.4318
10
1.4317
10
PBEPBE 1.4587
10
1.4511
10
1.4461
10
1.4354
10
1.4420
10
1.4423
10
PBEPBEultrafine 1.4587
10
1.4511
10
1.4461
10
1.4354
10
1.4420
10
1.4423
10
PBE1PBE 1.4485
10
1.4412
10
1.4359
10
1.4255
10
1.4313
10
1.4313
10
HSEh1PBE 1.4489
10
1.4417
10
1.4365
10
1.4261
10
1.4313
10
1.4313
10
wB97X-D 1.4792
73
1.4743
73
1.4683
73
1.4622
73
1.4619
73
1.4619
73
Moller Plesset perturbation MP2 1.5155
2015
1.4927
1976
1.5066
1976
1.4837
1945
1.5008
1999
1.5004
2002
MP2=FULL 1.4725
10
1.4494
10
1.4565
10
1.4316
10
1.4543
10
1.4539
10
ROMP2 1.4359
2
1.4163
2
1.4212
2
1.3994
2
1.4180
2
1.4176
2
MP3 1.4719
10
1.4502
10
1.4556
10
1.4320
10
1.4530
10
1.4526
10
MP4 1.4763
10
1.4546
10
1.4607
10
1.4370
10
1.4578
10
1.4574
10
MP4=FULL 1.4763
10
1.4546
10
1.4607
10
1.4370
10
1.4575
10
1.4571
10
B2PLYP 1.4071
3
1.3972
3
1.3923
3
1.3786
3
1.3874
3
1.3873
3
Configuration interaction CID 1.4664
10
1.4451
10
1.4504
10
1.4270
10
1.4477
10
1.4473
10
CISD 1.4674
10
1.4460
10
1.4514
10
1.4280
10
1.4488
10
1.4483
10
Quadratic configuration interaction QCISD 1.4774
10
1.4539
10
1.4612
10
1.4359
10
1.4585
10
1.4581
10
QCISD(T) 1.4801
10
1.4571
10
1.4641
10
1.4394
10
1.4612
10
1.4608
10
QCISD(TQ) 1.4807
10
1.4575
10
1.4644
10
1.4395
10
1.4617
10
1.4612
10
Coupled Cluster CCD 1.4745
10
1.4511
10
1.4582
10
1.4329
10
1.4555
10
1.4550
10
CCSD 1.4772
10
1.4535
10
1.4608
10
1.4354
10
1.4582
10
1.4577
10
CCSD=FULL 1.4772
10
1.4535
10
1.4608
10
1.4354
10
1.4579
10
1.4573
10
CCSD(T) 1.4801
10
1.4570
10
1.4640
10
1.4391
10
1.4611
10
1.4607
10
CCSD(T)=FULL 1.4801
10
1.4570
10
1.4640
10
1.4391
10
1.4608
10
1.4603
10
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.