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You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for Cl-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 AM1 1.9546
5
PM3 2.1110
5
PM6 2.0479
5
composite G2 2.2094
6
G3 2.2094
6
G3B3 2.2551
6
G3MP2 1.9892
1
G4 2.2162
6
CBS-Q 2.2094
6

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 2.2192
6
2.3551
6
2.2104
6
2.3373
6
2.2041
6
2.2041
6
2.2051
6
2.2138
6
2.2137
6
2.1789
6
1.9795
2
1.9742
1
2.2078
6
2.1080
6
2.2093
6
2.1841
6
2.2032
3
2.2078
6
2.1825
6
2.2020
3
1.9904
1
2.3082
2
2.6357
1
    1.9761
1
2.0070
1
1.9841
1
2.0101
1
ROHF   2.6901
1
2.6622
1
2.7172
1
2.2728
2
2.6716
1
2.6750
1
2.6950
1
2.6950
1
      2.6684
1
  2.6607
1
2.6449
1
2.6415
1
2.6664
1
2.6408
1
2.6381
1
  2.6403
1
2.6357
1
           
density functional LSDA 2.2625
6
2.2556
3
2.2140
6
2.3509
6
2.2111
6
2.2111
6
2.2119
6
2.2271
6
2.2272
6
2.1718
6
1.9747
2
1.9767
1
2.2726
5
1.9729
1
2.2095
6
2.1814
6
2.2883
2
2.2004
6
2.1777
6
2.2829
2
1.9928
1
2.5967
1
2.5772
1
    1.9801
1
2.0151
1
1.9920
1
 
BLYP 2.3311
6
2.4478
6
2.3123
6
2.4447
6
2.1788
6
2.3111
6
2.3118
6
2.3276
6
2.3277
6
2.2721
6
2.0427
2
2.0411
1
2.3800
5
2.0447
1
2.3086
6
2.2818
6
2.0488
1
2.0842
2
2.0591
2
2.0484
1
2.0265
1
2.8013
1
2.7801
1
    2.0434
1
2.0792
1
2.0557
1
 
B1B95 2.2673
6
  2.2275
6
2.3625
6
2.2237
6
2.2237
6
2.2864
5
2.2373
6
2.2373
6
2.1889
6
1.9795
1
1.9795
1
2.2860
5
1.9808
1
2.2243
6
2.1963
6
2.3182
2
2.2177
6
2.2521
5
2.3142
2
1.9940
1
2.3182
2
2.6391
1
    1.9817
1
2.0147
1
1.9918
1
 
B3LYP 2.2910
6
2.4055
6
2.2642
6
2.3957
6
2.2615
6
2.2615
6
2.2625
6
2.2766
6
2.2766
6
2.2268
6
2.0123
2
2.0106
1
2.2657
6
2.1362
6
2.2615
6
2.2351
6
2.2510
3
2.2547
6
2.2317
6
2.2481
3
2.0118
1
2.3645
2
2.7016
1
    2.0135
1
2.0470
1
2.0241
1
2.0501
1
B3LYPultrafine 2.1190
1
2.2626
2
2.0446
1
2.2036
1
2.2618
6
2.0509
2
2.0535
2
2.0633
2
2.0563
1
2.0183
2
2.0119
2
2.0099
1
2.2871
3
2.0144
1
2.3257
5
2.2979
5
2.0167
1
2.3174
5
2.2225
6
2.0163
1
2.0112
1
2.7167
1
2.7016
1
    2.0135
1
2.0457
1
2.0234
1
 
B3PW91 2.2769
6
2.3853
6
2.2385
6
2.3723
6
2.2342
6
2.2343
6
2.2346
6
2.2465
6
2.2464
6
2.1983
6
1.9896
2
1.9887
1
2.2979
5
1.9905
1
2.2344
6
2.2057
6
1.9964
1
2.0289
2
2.0049
2
1.9961
1
1.9998
1
2.6680
1
2.6528
1
    1.9918
1
2.0256
1
2.0025
1
 
mPW1PW91 2.2658
6
2.3745
6
2.2267
6
2.3602
6
2.2223
6
2.2224
6
2.2230
6
2.2342
6
2.2342
6
2.1873
6
1.9830
2
1.9824
1
2.2854
5
1.9837
1
2.2228
6
2.1946
6
1.9889
1
2.2750
5
2.2502
5
1.9887
1
1.9957
1
2.6464
1
2.6319
1
    1.9850
1
2.0183
1
1.9954
1
 
M06-2X 2.2857
5
2.4003
5
2.2135
6
2.3912
5
2.2097
6
2.2708
5
2.2716
5
2.2836
5
2.2836
5
2.2408
5
1.9880
2
1.9856
1
2.2741
5
1.9898
1
2.2726
5
2.2475
5
1.9908
1
2.2667
5
2.2445
5
1.9906
1
1.9988
1
2.6231
1
2.6136
1
    1.9874
1
2.0201
1
1.9964
1
 
PBEPBE 2.3023
6
2.4120
6
2.2662
6
2.4034
6
2.2631
6
2.2632
6
2.2643
6
2.2779
6
2.2779
6
2.2223
6
2.0057
2
2.0059
1
2.3264
5
2.1335
6
2.2608
6
2.2305
6
2.3607
2
2.3117
5
2.2861
5
2.3545
2
2.0087
1
2.3586
2
2.6901
1
    2.0085
1
2.0436
1
2.0202
1
2.0225
1
PBEPBEultrafine 2.1251
1
2.2655
2
2.0443
1
2.2082
1
2.3269
5
2.0478
2
2.0507
2
2.0599
2
2.0558
1
2.0113
2
2.0053
2
2.0052
1
2.2835
3
2.0051
1
2.3240
5
2.2915
5
2.0128
1
2.3130
5
2.2864
5
2.0125
1
2.0080
1
2.7102
1
2.6901
1
    2.0085
1
2.0420
1
2.0194
1
 
PBE1PBE 2.3016
5
  2.2871
5
2.4101
5
2.2188
6
2.2805
5
2.2810
5
2.2937
5
2.2938
5
2.2418
5
1.9803
2
1.9799
1
2.2813
5
1.9806
1
2.2798
5
2.2498
5
1.9873
1
2.2711
5
2.2458
5
1.9871
1
1.9941
1
2.6391
1
2.6247
1
    1.9825
1
2.0155
1
1.9928
1
 
HSEh1PBE 2.3050
5
2.3769
6
2.2921
5
2.4157
5
2.2238
6
2.2861
5
2.2245
6
2.3000
5
2.3000
5
2.2473
5
1.9825
2
1.9820
1
2.2873
5
1.9829
1
2.2850
5
2.1958
6
1.9886
1
2.2761
5
2.2515
5
1.9880
1
1.9955
1
2.6492
1
2.6347
1
    1.9846
1
2.0179
1
1.9951
1
 
TPSSh 2.1768
1
2.4182
3
2.2694
3
2.4100
3
2.1507
6
2.2681
3
2.1517
6
2.2805
3
2.0543
1
2.1300
6
1.9999
1
  2.2697
3
1.9997
1
2.2684
3
2.1339
6
2.0080
1
2.2610
3
2.2347
3
2.0079
1
  2.6854
1
2.6716
1
    1.9999
1
2.0357
1
2.0109
1
 
wB97X-D 2.1570
1
2.2574
1
2.1400
6
2.2186
1
2.1357
6
2.0233
1
2.1365
6
2.0320
1
2.1420
6
1.9935
1
1.9887
1
  2.1387
6
1.9889
1
2.1370
6
2.1217
6
1.9960
1
2.0277
1
2.1215
6
1.9960
1
            2.0197
1
1.9985
1
 
B97D3 2.2046
1
2.2661
6
2.0765
1
2.2729
1
2.1653
6
2.0701
1
2.1666
6
2.0796
1
2.1722
6
2.0219
1
2.1403
6
  2.0723
1
2.0140
1
2.0680
1
2.1486
6
2.0238
1
2.0625
1
2.2536
6
2.0235
1
            2.0538
1
2.0289
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 2.2897
5
2.4212
6
2.2277
6
2.4097
6
2.1422
6
2.2234
6
2.2260
6
2.1468
6
2.2328
6
2.1764
6
1.9845
2
1.9845
1
2.2205
6
2.1144
6
2.2256
6
2.1806
6
2.1777
3
2.2302
6
2.1801
6
2.1759
3
2.0026
1
2.1526
3
2.5642
1
2.0244
1
1.9872
1
1.9888
1
2.0397
1
1.9983
1
2.0228
1
MP2=FULL 2.2897
5
2.4215
6
2.2274
6
2.4100
6
2.2230
6
2.2231
6
2.2256
6
2.2320
6
2.2321
6
2.1717
6
1.9794
2
1.9797
1
2.2762
5
1.9832
1
2.2251
6
2.1755
6
2.1737
3
2.2851
5
2.2260
5
2.1705
3
2.0016
1
2.1462
3
2.5526
1
2.0228
1
1.9835
1
1.9848
1
2.0396
1
1.9911
1
2.0223
1
ROMP2 2.5363
1
  2.6508
1
2.7576
1
2.6624
1
2.6624
1
2.6652
1
2.6813
1
2.6813
1
2.5835
1
    2.6427
1
  2.6399
1
2.5859
1
  2.6444
1
      2.5801
1
2.5711
1
           
MP3 2.1126
1
2.2691
1
2.0289
1
2.2428
1
2.2314
6
2.0255
1
2.1477
6
2.0372
1
2.0372
1
2.0066
1
1.9988
2
1.9968
1
2.2442
3
2.0027
1
2.2474
3
2.2086
3
1.9960
1
2.0513
1
2.0105
1
1.9961
1
2.0091
1
2.5992
1
2.5953
1
    2.0008
1
2.0518
1
2.0101
1
 
MP3=FULL   2.3054
1
2.0504
1
2.2741
1
2.1470
6
2.0421
1
2.1483
6
2.0473
1
2.0480
1
2.0058
1
1.9959
1
  2.2439
3
2.0006
1
2.2469
3
2.2045
3
  2.0623
1
2.0094
1
    2.5943
1
2.5862
1
    1.9977
1
2.0519
1
2.0030
1
 
MP4 2.1231
1
2.4329
6
2.0410
1
2.2581
1
2.2455
6
2.0353
1
2.0392
1
2.0490
1
2.2574
6
2.0116
1
2.0048
2
2.0039
1
2.3012
5
2.0075
1
2.3048
5
2.2024
6
2.0016
1
2.3118
5
2.2593
5
2.0019
1
2.0316
1
2.5962
1
2.5905
1
    2.0080
1
2.0603
1
2.0173
1
 
MP4=FULL 2.1229
1
2.4710
5
2.0414
1
2.2588
1
2.3062
5
2.0351
1
2.0393
1
2.0488
1
2.3179
5
2.0063
1
1.9997
2
1.9989
1
2.0464
1
2.0049
1
2.3043
5
2.2531
5
1.9985
1
2.3106
5
2.2509
5
1.9982
1
  2.5898
1
2.5802
1
    2.0040
1
2.0603
1
2.0095
1
 
B2PLYP 2.2866
3
2.4242
3
2.2585
3
2.4147
3
2.1769
4
2.2579
3
2.2603
3
2.2736
3
2.2737
3
2.2217
3
2.0018
2
2.0000
1
2.2617
3
2.0043
1
2.2589
3
2.0217
4
2.0046
1
2.2581
3
2.2255
3
2.0044
1
2.0072
1
2.6479
1
2.6370
1
    2.0031
1
2.0425
1
2.0133
1
 
B2PLYP=FULL 2.2865
3
2.4242
3
2.2584
3
2.4148
3
2.2576
3
2.2578
3
2.2601
3
2.2734
3
2.2735
3
2.2203
3
2.0020
1
  2.2615
3
2.0035
1
2.2586
3
2.2261
3
  2.2577
3
2.2231
3
    2.6458
1
2.6335
1
    2.0020
1
2.0425
1
2.0111
1
 
B2PLYP=FULLultrafine 2.1696
1
2.3005
1
2.0543
1
2.2660
1
2.0459
1
2.0464
1
2.0490
1
2.0556
1
2.0559
1
2.0090
1
2.0018
1
  2.0525
1
2.0032
1
2.0524
1
2.0142
1
  2.0522
1
2.0156
1
              2.0417
1
2.0107
1
 
Configuration interaction CID 2.1288
1
2.4046
6
2.2218
6
2.3939
6
2.2175
6
2.0144
1
2.0171
1
2.2245
6
2.0252
1
1.9932
1
1.9857
2
1.9831
1
2.0261
1
1.9902
1
2.0382
2
1.9986
2
1.9818
1
2.0346
1
1.9952
1
1.9816
1
  2.5976
1
2.5897
1
    1.9859
1
2.0350
1
1.9949
1
 
CISD 2.1300
1
2.4120
6
2.2246
6
2.4023
6
2.2201
6
  2.0192
1
2.2273
6
2.0273
1
1.9943
1
1.9871
2
1.9843
1
2.0279
1
1.9916
1
2.0406
2
1.9999
2
1.9827
1
2.0364
1
1.9963
1
1.9825
1
  2.5993
1
2.5909
1
    1.9870
1
2.0368
1
1.9960
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 2.1300
1
2.4279
6
2.2405
6
2.4192
6
2.2360
6
2.2361
6
2.2395
6
2.2447
6
2.2447
6
2.1913
6
2.0007
2
1.9974
1
2.2928
5
2.0063
1
2.2384
6
2.1955
6
1.9953
1
2.3029
5
2.2521
5
1.9953
1
2.0106
1
2.3019
2
2.5978
1
    2.0006
1
2.0525
1
2.0100
1
 
QCISD(T) 2.1305
1
2.2956
1
2.0453
1
2.2683
1
2.2474
6
2.0386
1
2.0428
1
2.0589
2
2.0529
1
2.0139
1
2.0081
2
2.0060
1
2.3034
5
2.0114
1
2.2486
6
2.2036
6
2.0032
1
2.2556
6
2.2047
6
2.0035
1
  2.5989
1
2.5961
1
    2.0097
1
2.0634
1
2.0191
1
 
QCISD(T)=FULL         2.0482
2
  2.0525
2
      2.0041
1
    2.0086
1
2.0627
2
2.0159
2
2.0024
2
2.0698
2
2.0154
2
2.0018
2
            2.0634
1
2.0112
1
 
QCISD(TQ)   2.2989
1
2.0467
1
2.2722
1
2.0403
1
2.0402
1
2.0445
1
2.0542
1
2.0542
1
2.0160
1
2.0079
1
2.0079
1
2.0520
1
  2.0567
1
2.0199
1
2.0050
1
2.0651
1
2.0217
1
2.0052
1
                 
QCISD(TQ)=FULL         2.0400
1
  2.0444
1
              2.0563
1
2.0151
1
2.0017
1
2.0652
1
2.0142
1
                   
Coupled Cluster CCD 2.1288
1
2.4148
6
2.2326
6
2.4044
6
2.2284
6
2.2285
6
2.2311
6
2.2365
6
2.2366
6
2.1867
6
1.9976
2
1.9948
1
2.2856
5
2.0025
1
2.2321
6
2.1905
6
1.9931
1
2.2372
6
2.1898
6
1.9932
1
2.0091
1
2.2989
2
2.5943
1
    1.9983
1
2.0489
1
2.0075
1
 
CCSD 2.1300
1
2.2871
1
2.0334
1
2.2608
1
2.2346
6
2.0285
1
2.0320
1
2.0403
1
2.0404
1
2.0096
2
2.0003
2
1.9971
1
2.2915
5
2.0060
1
2.2973
5
2.2525
5
2.1967
3
2.3019
5
2.2512
5
2.1953
3
  2.6033
1
2.5976
1
    2.0003
1
2.0522
1
2.0096
1
 
CCSD=FULL 2.1298
1
2.2872
1
2.0334
1
2.2611
1
2.2962
5
2.0280
1
2.0317
1
2.0390
1
2.0390
1
2.0045
2
1.9946
2
1.9919
1
2.2904
5
2.0016
1
2.2966
5
2.2470
5
2.1926
3
2.3007
5
2.2429
5
2.1898
3
  2.5971
1
2.5868
1
    1.9957
1
2.0519
1
2.0018
1
 
CCSD(T) 2.1305
1
2.2959
1
2.0449
1
2.2686
1
2.3089
5
2.0481
2
2.0522
2
2.0586
2
2.0586
2
2.0164
2
2.0079
2
2.0058
1
2.3031
5
2.0113
1
2.2484
6
2.2035
6
2.2001
3
2.2552
6
2.2043
6
2.1990
3
2.0351
1
2.3034
2
2.5960
1
2.0483
1
2.0075
1
2.0093
1
2.0633
1
2.0189
1
 
CCSD(T)=FULL 2.1303
1
2.2964
1
2.0452
1
2.2693
1
2.3086
5
2.0382
1
2.0426
1
2.0516
1
2.0515
1
2.0084
1
2.0024
2
2.0008
1
2.3022
5
2.0085
1
2.3071
5
2.2549
5
2.1965
3
2.3130
5
2.2524
5
2.1939
3
2.0338
1
2.2976
2
2.5861
1
2.0466
1
2.0042
1
2.0062
1
2.0632
1
2.0110
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ

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 2.0070
1
1.9841
1
  2.0101
1
2.3281
6
2.1997
6
2.3293
6
2.2000
6
2.3406
6
2.3489
6
density functional LSDA 2.0151
1
1.9920
1
    2.1913
1
2.0353
1
2.1923
1
2.0338
1
2.2117
1
2.2045
1
BLYP 2.0792
1
2.0557
1
    2.2355
1
2.0838
1
2.2353
1
2.0817
1
2.2543
1
2.2588
1
B1B95 2.0147
1
1.9918
1
    2.1847
1
2.0301
1
2.1812
1
2.0255
1
2.2049
1
2.2025
1
B3LYP 2.0470
1
2.0241
1
  2.0501
1
2.3958
6
2.2590
6
2.3955
6
2.2580
6
2.4056
6
2.4069
6
B3LYPultrafine 2.0457
1
2.0234
1
    2.2019
1
2.0502
1
2.2026
1
2.0485
1
2.2252
1
2.2303
1
B3PW91 2.0256
1
2.0025
1
    2.1844
1
2.0312
1
2.1853
1
2.0299
1
2.2095
1
2.2133
1
mPW1PW91 2.0183
1
1.9954
1
    2.1756
1
2.0232
1
2.1767
1
2.0220
1
2.2012
1
2.2055
1
M06-2X 2.0201
1
1.9964
1
    2.1685
1
2.0196
1
2.1709
1
2.0183
1
2.1884
1
2.1931
1
PBEPBE 2.0436
1
2.0202
1
  2.0225
1
2.2077
1
2.0507
1
2.2079
1
2.0491
1
2.2298
1
2.2330
1
PBEPBEultrafine 2.0420
1
2.0194
1
    2.2079
1
2.0496
1
2.2081
1
2.0479
1
2.2310
1
2.2345
1
PBE1PBE 2.0155
1
1.9928
1
    2.1737
1
2.0205
1
2.1749
1
2.0193
1
2.1991
1
2.2037
1
HSEh1PBE 2.0179
1
1.9951
1
    2.1775
1
2.0229
1
2.1785
1
2.0217
1
2.2025
1
2.2071
1
TPSSh 2.0357
1
2.0109
1
               
wB97X-D 2.0197
1
1.9985
1
    2.2140
1
2.0313
1
2.2180
1
2.0323
1
2.2598
1
2.2566
1
B97D3 2.0538
1
2.0289
1
               
Moller Plesset perturbation MP2 2.0397
1
1.9983
1
  2.0228
1
2.4019
6
2.2135
6
2.4028
6
2.2145
6
2.4074
6
2.4129
6
MP2=FULL 2.0396
1
1.9911
1
  2.0223
1
2.2151
1
2.0233
1
2.2192
1
2.0235
1
2.2344
1
2.2474
1
MP3 2.0518
1
2.0101
1
    2.2348
1
2.0361
1
2.2342
1
2.0352
1
2.2553
1
2.2591
1
MP3=FULL 2.0519
1
2.0030
1
               
MP4 2.0603
1
2.0173
1
    2.2491
1
2.0431
1
2.2484
1
2.0426
1
2.2708
1
2.2748
1
MP4=FULL 2.0603
1
2.0095
1
    2.2491
1
2.0431
1
2.2484
1
2.0426
1
2.2708
1
2.2765
1
B2PLYP 2.0425
1
2.0133
1
    2.2038
1
2.0374
1
2.2063
1
2.0367
1
2.2262
1
2.2342
1
B2PLYP=FULL 2.0425
1
2.0111
1
               
B2PLYP=FULLultrafine 2.0417
1
2.0107
1
               
Configuration interaction CID 2.0350
1
1.9949
1
    2.2356
1
2.0249
1
2.2300
1
2.0231
1
2.2585
1
2.2551
1
CISD 2.0368
1
1.9960
1
    2.2412
1
2.0260
1
2.2358
1
2.0244
1
2.2645
1
2.2605
1
Quadratic configuration interaction QCISD 2.0525
1
2.0100
1
    2.2527
1
2.0377
1
2.2514
1
2.0370
1
2.2766
1
2.2773
1
QCISD(T) 2.0634
1
2.0191
1
    2.2581
1
2.0461
1
2.2582
1
2.0458
1
2.2833
1
2.2858
1
QCISD(T)=FULL 2.0634
1
2.0112
1
               
QCISD(TQ)         2.2612
1
2.0478
1
2.2617
1
2.0475
1
2.2858
1
2.2881
1
Coupled Cluster CCD 2.0489
1
2.0075
1
    2.2454
1
2.0356
1
2.2429
1
2.0344
1
2.2689
1
2.2694
1
CCSD 2.0522
1
2.0096
1
    2.2526
1
2.0375
1
2.2511
1
2.0367
1
2.2763
1
2.2767
1
CCSD=FULL 2.0519
1
2.0018
1
    2.2526
1
2.0375
1
2.2511
1
2.0367
1
2.2763
1
2.2761
1
CCSD(T) 2.0633
1
2.0189
1
    2.2584
1
2.0460
1
2.2585
1
2.0456
1
2.2834
1
2.2858
1
CCSD(T)=FULL 2.0632
1
2.0110
1
    2.2584
1
2.0460
1
2.2585
1
2.0456
1
2.2834
1
2.2875
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.