Table 6
(continued)
Species
X-ray
HF
B3LYP
MP2
6-31G* 6-31+G* 6-311+G* 6-31G* 6-31+G* 6-311+G* 6-31G* 6-31+G* 6-311+G*
B
4 O
9
6−
C
2h #1 [58]
1.321
1.323
1.331
1.328
1.339
1.345
1.339
1.344
1.354
1.346
1.344
1.359
1.373
1.370
1.373
1.374
1.368
1.378
1.394
1.385
1.349
1.366
1.387
1.385
1.377
1.394
1.387
1.384
1.429
1.424
1.390
1.444
1.442
1.443
1.467
1.448
1.452
1.472
1.459
1.461
1.394
1.478
1.447
1.451
1.513
1.453
1.452
1.517
1.476
1.474
1.434
1.548
1.481
1.484
1.607
1.473
1.469
1.608
1.485
1.485
B
4 O
5 (OH)
4
2−
C
2 #1
[15]
1.3655
1.334
1.350
1.335
1.351
1.350
1.347
1.354
1.357
1.353
1.3737
1.348
1.415
1.344
1.362
1.366
1.364
1.370
1.373
1.364
1.3784
1.418
1.416
1.415
1.435
1.434
1.431
1.438
1.438
1.431
1.4451
1.436
1.438
1.419
1.452
1.454
1.452
1.454
1.459
1.432
1.4657
1.463
1.461
1.456
1.476
1.476
1.473
1.477
1.478
1.468
1.4902
1.488
1.485
1.515
1.509
1.501
1.499
1.505
1.503
1.528
1.5075
1.515
1.514
1.518
1.520
1.527
1.534
1.529
1.530
1.533
B
5 O
6 (OH)
4
−
D
2d #1 [34]
1.356
1.332
1.333
1.331
1.347
1.348
1.346
1.352
1.355
1.350
1.367
1.371
1.371
1.370
1.386
1.386
1.384
1.391
1.393
1.387
1.383
1.375
1.374
1.372
1.389
1.390
1.387
1.393
1.394
1.388
1.468
1.464
1.464
1.464
1.476
1.477
1.478
1.478
1.479
1.476
A Crystallographic Review of Alkali Borate Salts …
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