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

Comparison of levels of theory for O-H


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 1.0370
129
PM3 1.0409
141
PM6 1.0642
226
composite G2 1.0220
220
G3 0.9890
206
G3B3 1.0409
249
G3MP2 1.0165
17
G4 1.0322
243
CBS-Q 0.9878
189
molecular mechanics DREIDING 0.9811
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) 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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1.0284
206
1.0330
246
1.0127
213
1.0011
208
1.0472
270
0.9917
212
1.0132
170
0.9793
214
0.9819
209
0.9894
211
1.0538
126
1.2005
36
1.0282
258
1.0195
279
0.9943
210
0.9819
206
1.0240
92
0.9858
200
1.0171
215
1.0303
85
0.9499
1
0.9446
6
0.9551
3
0.9484
5
0.9469
1
0.9464
5
0.9438
5
0.9454
5
ROHF 1.0150
3
1.0433
27
1.0414
28
1.0537
23
1.0508
30
1.0471
26
0.9590
27
0.9595
26
0.9651
22
0.9568
4
0.9473
3
0.9505
1
0.9640
17
0.9460
2
1.0329
26
0.9595
24
0.9603
17
0.9587
23
0.9565
22
0.9579
17
      0.9458
1
0.9464
1
0.9493
2
0.9468
2
 
density functional LSDA 1.0881
155
1.0629
161
1.0580
153
1.0425
154
1.0298
180
1.0326
178
1.0252
179
1.0208
181
1.0215
179
1.0289
179
1.2601
16
0.9737
3
1.0513
105
1.0372
7
1.0344
178
1.0213
177
0.9885
6
1.0302
167
1.0309
123
0.9891
6
0.9837
1
0.9761
5
0.9869
2
0.9830
3
0.9910
1
0.9741
3
0.9711
3
 
BLYP 1.1028
207
1.0605
213
1.0613
199
1.0442
210
1.0619
277
1.0284
214
1.0190
214
1.0208
198
1.0164
210
1.0252
211
1.2625
22
0.9756
3
1.0409
128
1.1387
13
1.0328
208
1.0173
204
0.9752
3
1.0495
112
1.1033
62
0.9755
3
0.9871
1
0.9766
5
0.9897
2
0.9829
3
0.9890
1
0.9805
5
0.9772
5
 
B1B95 1.0730
232
1.0577
205
1.0454
231
1.0366
234
1.0320
230
1.0292
237
1.0258
231
1.0134
230
1.0139
230
1.0265
230
1.2378
22
0.9610
3
1.0252
126
1.1120
13
1.0305
233
1.0151
228
0.9771
12
1.0222
211
1.0307
143
0.9772
12
0.9697
1
0.9621
5
0.9727
2
0.9670
3
0.9715
1
0.9694
2
0.9618
5
 
B3LYP 1.0838
207
1.0786
244
1.0427
210
1.0272
213
1.0451
249
1.0152
213
1.0296
247
1.0044
214
1.0148
168
1.0283
252
1.0469
74
1.1980
34
1.0453
254
1.0410
278
1.0183
211
1.0111
210
1.0537
87
1.0258
177
1.0479
232
1.0547
85
0.9751
1
0.9664
6
0.9780
2
0.9703
5
0.9762
1
0.9694
5
0.9664
5
0.9684
5
B3LYPultrafine 1.0353
3
1.1419
103
1.0037
3
0.9830
3
1.0442
232
1.0935
75
1.0879
123
1.0698
75
0.9665
3
1.0933
16
1.2452
22
1.1845
36
1.0656
79
1.1202
13
1.0583
110
1.0222
140
0.9648
3
1.0462
102
1.0302
240
0.9651
3
  0.9612
2
  0.9753
1
0.9762
1
0.9694
5
0.9664
5
 
B3PW91 1.0787
165
1.0437
210
1.0415
211
1.0246
211
1.0165
211
1.0124
213
1.0078
200
1.0029
214
1.0132
168
1.0097
212
1.2423
22
0.9635
3
1.0269
128
1.1165
13
1.0162
209
1.0036
207
0.9632
3
1.0353
112
1.0619
77
0.9635
3
0.9730
1
0.9648
5
0.9760
2
0.9699
3
0.9748
1
0.9677
5
0.9647
5
 
mPW1PW91 1.0772
171
1.0382
212
1.0457
176
1.0224
209
1.0275
211
1.0096
213
1.0025
213
1.0001
214
1.0006
211
1.0080
210
1.2388
22
0.9612
3
1.0245
128
1.1128
13
1.0141
209
1.0065
185
0.9609
3
1.0084
181
1.0255
123
0.9612
3
0.9705
1
0.9613
3
0.9735
2
0.9675
3
0.9719
1
0.9653
5
0.9623
5
 
M06-2X 1.0629
134
1.0627
133
1.0754
273
1.0477
133
1.0457
247
1.0347
136
1.0243
135
1.0213
136
1.0214
136
1.0254
150
1.2379
22
0.9626
3
1.0266
128
1.1125
13
1.0374
135
1.0161
148
0.9623
3
1.0274
128
1.0213
134
0.9626
3
0.9711
1
0.9646
6
0.9747
2
0.9691
3
0.9726
1
0.9663
5
0.9635
5
 
PBEPBE 1.1020
165
1.0945
235
1.0685
168
1.0534
166
1.0529
233
1.0256
210
1.0407
236
1.0158
211
1.0146
211
1.0314
208
1.0549
76
1.3694
32
1.0393
128
1.0484
279
1.0288
210
1.0230
209
0.9906
12
1.0365
140
1.0599
173
0.9907
12
0.9849
1
0.9745
4
0.9873
2
0.9818
3
0.9886
1
0.9786
5
0.9758
5
0.9771
5
PBEPBEultrafine 1.0453
3
1.1519
103
1.0150
3
0.9929
3
1.0635
198
1.1035
75
1.1113
107
1.0811
75
0.9748
3
1.1050
16
1.2576
22
1.1834
36
1.0762
79
1.1324
13
1.0682
110
1.0492
109
0.9736
3
1.0564
102
1.0899
127
0.9739
3
  0.9703
2
  0.9876
1
0.9886
1
0.9786
5
0.9758
5
 
PBE1PBE 1.0847
121
1.0797
102
1.0659
121
1.0560
119
1.0496
235
1.0457
121
1.0294
121
1.0276
121
1.0273
121
1.0388
121
1.2395
22
0.9620
3
1.0303
119
1.1134
13
1.0441
121
1.0275
120
0.9618
3
1.0342
113
1.0333
109
0.9621
3
  0.9636
5
0.9770
1
0.9708
2
0.9731
1
0.9661
5
0.9633
5
 
HSEh1PBE 1.0800
133
1.1048
243
1.0594
133
1.0477
131
1.0463
236
1.0352
133
1.0387
246
1.0212
134
1.0215
134
1.0320
134
1.2398
22
0.9621
3
1.0266
126
1.1137
13
1.0381
133
1.0667
246
0.9617
3
1.0274
126
1.0291
117
0.9620
3
0.9712
1
0.9636
6
0.9743
2
0.9685
3
0.9728
1
0.9661
5
0.9633
5
 
TPSSh 1.1959
48
1.1134
82
1.1096
82
1.0980
82
1.0573
254
1.0854
82
1.0495
254
1.0777
82
1.1267
48
1.0499
248
1.2924
19
  1.0706
78
1.1233
13
1.0885
82
1.0464
253
1.1806
35
1.0739
75
1.0719
73
1.1912
33
  0.9637
2
  0.9777
1
0.9786
1
0.9724
5
0.9688
5
 
wB97X-D 1.1617
55
1.1258
55
1.0611
278
1.1148
55
1.0437
278
1.1013
55
1.0410
278
1.0976
55
1.0372
278
1.0980
55
1.2819
19
  1.0381
278
1.1115
13
1.0413
277
1.0372
277
1.1593
37
1.1052
54
1.0412
279
1.1596
37
          0.9645
5
0.9615
5
 
B97D3 1.2890
29
1.0841
262
1.2225
30
1.2185
30
1.0570
260
1.1954
30
1.0526
262
1.1893
30
1.0499
262
1.1882
30
1.0445
279
  1.1906
30
1.1279
13
1.2091
29
1.0502
260
1.2395
24
1.2020
29
1.0508
260
1.2396
24
          0.9735
5
0.9702
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) 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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.0674
163
1.0764
248
1.0395
210
1.0303
207
1.0721
274
1.0123
214
1.0286
250
1.0497
269
1.0017
211
1.0367
198
1.2297
23
1.1612
35
1.0341
257
1.0386
279
1.0152
212
1.0173
203
1.0663
74
1.0165
178
1.0731
180
1.0689
72
0.9733
1
0.9661
6
0.9691
9
0.9659
10
0.9735
1
0.9706
5
0.9664
5
0.9705
5
MP2=FULL 1.0692
160
1.0467
188
1.0512
168
1.0422
166
1.0237
217
1.0152
199
1.0097
196
1.0016
210
1.0114
168
1.0350
177
1.2406
22
0.9598
3
1.0553
130
1.1150
13
1.0215
185
1.0112
185
1.0696
71
1.0248
146
1.0397
149
1.0765
66
0.9727
1
0.9645
6
0.9685
9
0.9648
10
0.9727
1
0.9701
5
0.9638
5
0.9700
5
ROMP2 1.0403
20
1.0984
19
1.0903
21
1.0752
21
1.0732
20
1.0580
20
0.9857
21
0.9911
20
0.9872
21
1.0513
21
0.9674
1
0.9666
1
0.9904
16
  1.0427
22
0.9870
19
0.9938
2
0.9869
20
0.9970
2
0.9674
1
      0.9707
1
0.9732
1
0.9656
2
0.9615
2
 
MP3 1.0293
3
0.9950
3
0.9950
3
0.9788
3
1.0190
199
0.9632
3
1.0434
251
0.9586
3
0.9586
3
0.9594
3
1.2328
22
0.9578
3
1.0671
71
1.1063
13
1.0895
71
1.0653
70
0.9570
3
0.9662
3
0.9603
3
0.9578
3
  0.9580
5
  0.9639
1
0.9659
1
0.9648
5
0.9569
3
 
MP3=FULL   1.1304
53
1.1256
53
1.1201
53
1.0555
247
1.0971
55
1.0459
242
1.0916
55
1.0925
55
1.0928
55
1.2745
19
  1.0680
70
1.1057
13
1.0905
70
1.0646
69
  1.1085
52
1.1037
50
    0.9529
2
  0.9632
1
0.9652
1
0.9643
5
0.9543
3
 
MP4 1.0299
6
1.0540
136
1.0001
10
0.9846
10
1.0720
156
0.9681
4
0.9699
4
0.9618
21
1.0290
126
0.9602
5
1.2559
16
0.9630
3
1.0373
90
1.0294
7
1.0556
89
1.0246
137
0.9623
3
1.0455
83
1.0528
71
0.9635
3
0.9735
1
0.9655
4
0.9737
1
1.7041
5
0.9747
1
0.9699
3
0.9659
3
 
MP4=FULL 1.0333
3
1.0822
89
0.9997
3
0.9825
3
1.0638
90
0.9651
3
0.9669
3
0.9627
3
1.0327
91
0.9614
3
1.2738
15
0.9616
3
0.9741
1
1.0296
7
1.0560
88
1.0384
83
0.9607
3
1.0450
83
1.0519
69
0.9622
3
  0.9597
2
  2.7976
2
0.9739
1
0.9695
3
0.9632
3
 
B2PLYP 1.0883
84
1.1032
85
1.0992
85
1.0903
85
1.0832
202
1.0753
85
1.0561
86
1.0552
85
1.0548
85
1.0534
102
1.2439
22
0.9629
3
1.0568
85
1.1179
13
1.0772
85
1.0595
209
0.9623
3
1.0677
77
1.0483
90
0.9630
3
      0.9726
1
0.9742
1
0.9689
5
0.9657
5
 
B2PLYP=FULL 1.0884
84
1.0922
86
1.1008
85
1.0919
85
1.0700
86
1.0750
85
1.0555
86
1.0551
85
1.0546
85
1.0714
85
1.2718
20
0.9698
1
1.0567
85
1.1179
13
1.0770
85
1.0546
84
0.9694
1
1.0679
77
1.0661
74
0.9702
1
      0.9724
1
0.9740
1
0.9687
5
0.9650
5
 
B2PLYP=FULLultrafine 1.1228
56
1.1297
57
1.1239
57
1.1183
57
1.0316
127
1.1002
57
1.1008
57
1.0954
57
1.0971
57
1.0966
57
1.2877
19
  1.0992
57
1.1179
13
1.1090
56
1.0988
56
  1.1054
56
1.0994
56
            0.9687
5
0.9650
5
 
Configuration interaction CID 1.0262
5
1.0459
158
1.0447
156
1.0347
155
1.0267
190
0.9618
5
0.9625
5
1.0003
168
0.9549
10
0.9540
5
1.2261
22
0.9560
3
0.9693
1
1.0994
13
1.0805
17
1.0425
22
0.9550
3
0.9646
3
0.9584
3
0.9557
3
  0.9505
2
  0.9595
1
0.9610
1
0.9617
5
0.9552
3
 
CISD 1.0264
5
1.0453
164
1.0459
156
1.0353
156
1.0271
190
0.9592
5
0.9633
5
1.0037
159
0.9555
10
0.9548
4
1.2270
22
0.9569
3
0.9706
1
1.1001
13
1.0813
17
1.0433
22
0.9559
3
0.9655
3
0.9593
3
0.9566
3
  0.9511
2
  0.9603
1
0.9618
1
0.9626
5
0.9563
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) 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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.0312
14
1.0589
194
1.0534
161
1.0323
158
1.0448
190
1.0220
168
1.0128
172
1.0069
179
1.0204
166
1.0198
162
1.2672
20
0.9681
1
1.0558
126
1.1107
13
1.0550
188
1.0377
164
0.9675
1
1.0314
125
1.0255
122
0.9684
1
0.9713
1
0.9622
6
0.9742
2
0.9662
3
0.9704
1
0.9692
5
0.9614
3
 
QCISD(T) 1.0361
3
0.9989
5
0.9997
5
0.9793
4
1.0944
148
0.9666
9
1.1438
13
1.0550
64
1.1889
10
0.9635
4
1.2536
16
0.9628
3
1.0708
111
1.0288
7
1.0714
131
1.0680
113
0.9620
3
1.0498
100
1.0400
83
0.9631
3
0.9734
1
0.9635
4
0.9764
2
0.9693
3
0.9741
1
0.9688
3
0.9642
3
 
QCISD(T)=FULL         1.1147
55
  1.0683
49
      1.3190
13
    1.0288
7
1.1008
56
1.0721
55
1.1284
35
1.0803
54
1.0933
45
1.0665
26
      0.9707
1
0.9734
1
0.9684
3
0.9615
3
 
QCISD(TQ) 1.0284
2
1.0017
3
1.0017
3
0.9843
3
1.1198
29
0.9668
3
1.0640
24
0.9636
3
0.9631
3
0.9631
3
1.3777
5
0.9628
3
0.9752
1
  1.1378
28
1.0701
22
0.9750
13
1.1501
30
0.9782
13
0.9687
6
               
QCISD(TQ)=FULL         1.1957
32
  1.0927
26
              1.1314
29
0.9788
19
0.9773
10
1.1552
29
0.9758
12
0.9761
2
               
Coupled Cluster CCD 1.0292
14
1.0495
169
1.0505
160
1.0391
163
1.0439
199
1.0199
168
1.0126
166
1.0060
174
1.0120
153
1.0225
151
1.2625
20
0.9665
1
1.0533
126
1.1079
13
1.0334
187
1.0159
142
0.9659
1
1.0281
129
1.0327
109
0.9666
1
0.9697
1
0.9596
5
0.9726
2
0.9630
4
0.9679
1
0.9669
5
0.9592
3
 
CCSD 1.0536
1
0.9995
3
1.0010
3
0.9836
3
1.0516
165
1.0860
13
1.0659
16
1.0977
24
1.0906
12
1.0513
83
1.2652
20
0.9678
1
1.0782
101
1.1098
13
1.0394
131
1.0256
145
1.0356
51
1.0506
94
1.0379
100
0.9704
25
  0.9618
5
0.9768
1
0.9678
2
0.9699
1
0.9685
5
0.9607
3
 
CCSD=FULL 1.0536
1
1.0143
1
1.0143
1
0.9971
1
1.0548
115
0.9741
1
0.9755
1
0.9708
1
0.9687
1
1.0531
80
1.2634
20
0.9662
1
1.0436
98
1.1092
13
1.0410
96
1.0278
112
1.0321
53
1.0524
91
1.0372
97
0.9685
29
  0.9588
4
  0.9671
1
0.9691
1
0.9680
5
0.9580
3
 
CCSD(T) 1.0368
3
1.1292
25
0.9978
4
0.9792
4
1.1323
172
1.0554
67
1.1714
49
1.0580
62
1.2070
29
1.1556
25
1.2210
18
1.0451
12
1.0681
104
1.0286
7
1.0650
132
1.0602
121
1.0218
50
1.0409
114
1.0324
94
1.0013
47
0.9733
1
0.9641
4
0.9724
7
1.3338
10
0.9740
1
0.9687
3
0.9639
3
 
CCSD(T)=FULL 1.0368
3
1.0015
3
1.0015
3
0.9838
3
1.0867
124
0.9658
3
0.9673
3
0.9631
3
0.9623
3
0.9619
3
1.2517
16
0.9612
3
1.0716
109
1.0286
7
1.0485
119
1.0187
95
1.0678
56
1.0418
110
1.0396
79
1.0442
46
0.9728
1
0.9625
4
0.9707
6
1.3319
10
0.9732
1
0.9682
3
0.9612
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) 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 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 0.9464
5
0.9438
5
  0.9454
5
1.0172
211
1.0155
203
0.9944
212
0.9977
215
1.0147
226
1.0106
212
ROHF 0.9493
2
0.9468
2
    0.9722
1
0.9620
1
0.9697
1
0.9583
1
0.9706
1
0.9706
1
density functional LSDA 0.9741
3
0.9711
3
    1.0051
4
0.9918
4
1.0016
4
0.9882
4
0.9977
4
0.9976
4
BLYP 0.9805
5
0.9772
5
    1.0020
3
0.9894
3
0.9970
3
0.9848
3
0.9981
3
0.9982
3
B1B95 0.9694
2
0.9618
5
    1.0360
99
1.0511
105
0.9765
7
0.9665
7
0.9786
7
0.9785
7
B3LYP 0.9694
5
0.9664
5
  0.9684
5
1.0308
209
1.0255
203
1.0227
211
1.0204
215
1.0228
219
1.0213
210
B3LYPultrafine 0.9694
5
0.9664
5
    0.9898
3
0.9787
3
0.9849
3
0.9748
5
1.1381
6
0.9853
3
B3PW91 0.9677
5
0.9647
5
    0.9859
3
0.9752
3
0.9814
3
0.9708
3
0.9823
3
0.9823
3
mPW1PW91 0.9653
5
0.9623
5
    0.9828
3
0.9725
3
0.9782
3
0.9681
3
0.9794
3
0.9794
3
M06-2X 0.9663
5
0.9635
5
    0.9795
3
0.9697
3
0.9747
3
0.9657
3
0.9804
3
0.9804
3
PBEPBE 0.9786
5
0.9758
5
  0.9771
5
0.9972
3
0.9851
3
0.9925
3
0.9807
3
0.9947
3
0.9947
3
PBEPBEultrafine 0.9786
5
0.9758
5
    0.9972
3
0.9851
3
0.9925
3
0.9807
3
0.9947
3
0.9947
3
PBE1PBE 0.9661
5
0.9633
5
    0.9834
3
0.9730
3
0.9788
3
0.9687
3
0.9803
3
0.9803
3
HSEh1PBE 0.9661
5
0.9633
5
    0.9838
3
0.9734
3
0.9792
3
0.9690
3
0.9805
3
0.9805
3
TPSSh 0.9724
5
0.9688
5
               
wB97X-D 0.9645
5
0.9615
5
    1.1228
55
1.1118
54
1.1167
55
1.1081
54
1.1149
55
1.1149
55
B97D3 0.9735
5
0.9702
5
               
Moller Plesset perturbation MP2 0.9706
5
0.9664
5
  0.9705
5
1.0242
210
1.0290
205
1.0169
208
1.0231
216
1.0313
221
1.0256
209
MP2=FULL 0.9701
5
0.9638
5
  0.9700
5
0.9885
3
0.9780
3
0.9837
3
0.9732
3
0.9849
3
0.9850
3
ROMP2 0.9656
2
0.9615
2
    0.9988
1
0.9846
1
0.9953
1
0.9803
1
0.9974
1
0.9975
1
MP3 0.9648
5
0.9569
3
    0.9880
3
0.9772
3
0.9823
3
0.9718
3
0.9833
3
0.9832
3
MP3=FULL 0.9643
5
0.9543
3
               
MP4 0.9699
3
0.9659
3
    0.9909
3
0.9800
3
0.9864
3
0.9753
3
0.9864
3
0.9865
3
MP4=FULL 0.9695
3
0.9632
3
    0.9909
3
0.9800
3
0.9864
3
0.9753
3
0.9864
3
0.9864
3
B2PLYP 0.9689
5
0.9657
5
    0.9870
3
0.9765
3
0.9824
3
0.9721
3
0.9830
3
0.9831
3
B2PLYP=FULL 0.9687
5
0.9650
5
    0.9993
1
0.9848
1
0.9961
1
0.9808
1
0.9981
1
0.9982
1
B2PLYP=FULLultrafine 0.9687
5
0.9650
5
               
Configuration interaction CID 0.9617
5
0.9552
3
    0.9881
3
0.9760
3
0.9826
3
0.9708
3
0.9833
3
0.9833
3
CISD 0.9626
5
0.9563
3
    0.9889
3
0.9766
3
0.9837
3
0.9714
3
0.9843
3
0.9843
3
Quadratic configuration interaction QCISD 0.9692
5
0.9614
3
    1.0052
1
0.9890
1
1.0015
1
0.9845
1
1.0031
1
1.0031
1
QCISD(T) 0.9688
3
0.9642
3
    0.9922
3
0.9810
3
0.9877
3
0.9762
3
0.9879
3
0.9880
3
QCISD(T)=FULL 0.9684
3
0.9615
3
               
QCISD(TQ)         0.9927
3
0.9815
3
0.9880
3
0.9766
3
0.9884
3
0.9885
3
Coupled Cluster CCD 0.9669
5
0.9592
3
    1.0033
1
0.9878
1
0.9993
1
0.9832
1
1.0014
1
1.0014
1
CCSD 0.9685
5
0.9607
3
    1.0050
1
0.9889
1
1.0013
1
0.9844
1
1.0033
1
1.0033
1
CCSD=FULL 0.9680
5
0.9580
3
    1.0050
1
0.9889
1
1.0013
1
0.9844
1
1.0032
1
1.0032
1
CCSD(T) 0.9687
3
0.9639
3
    0.9922
3
0.9810
3
0.9876
3
0.9762
3
0.9879
3
0.9880
3
CCSD(T)=FULL 0.9682
3
0.9612
3
    0.9922
3
0.9810
3
0.9876
3
0.9762
3
0.9878
3
0.9878
3
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.