STO-3G | 3-21G |
6-31G* | 6-311G** | 6-311++G (3df,3pd) | aug-cc-pV5Z+ | d-aug-cc-pV6Z+ | Kísérleti érték | |
–E (a.e.) | 74,9659 |
75,5859 | 76,0236 | 76,0470 | 76,0594 | 76,0680 | 76,0682 | 76,486 |
rOH (Å) | 0,9894 | 0,9666 | 0,9431 | 0,9409 | 0,9402 | 0,9397 | 0,9397 | 0,958 |
HOH (°) | 100,0 | 107,6 | 106,0 | 105,5 | 106,3 | 106,3 | 106,3 | 104,4 |
IE1 (eV) | 10,69 | 12,98 | 13,54 | 13,60 | 13,93 | 13,92 | 13,92 | 12,62 |
IE2 (eV) | 12,51 | 14,42 | 15,46 | 15,58 | 15,92 | 15,91 | 15,91 | 14,74 |
IE3 (eV) | 16,16 | 18,65 | 19,42 | 19,51 | 19,91 | 19,90 | 19,90 | 18,51 |
Bázisfügg-vény (db) | 7 | 13 | 25 | 30 | 75 | 287 | 551 | |
Primitívek száma (db) | 21 | 21 |
41 | 47 | 92 | 310 | 580 |