Halogen | Method | Ab initio | Van’t Hoff | |||||
X | Level | d(C(V) − X) | d(C(IV) − X) | R(d) | R(θ) | d(C(IV) − X) | d(C(V) − X) | |
F | MP2/6-31+G(d) | 1.837 | 1.407 | 1.306 | 1.322 | 1.383 | 1.828 | |
MP2/6-31++G(d, p) | 1.832 | 1.405 | 1.304 |
| ||||
ZORA-OLYP/TZ2P | 1.860 | 1.396 | 1.332 |
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Cl | MP2/6-31+G(d) | 2.317 | 1.780 | 1.302 | 1.319 | 1.776 | 2.343 | |
ZORA-OLYP/TZ2P | 2.360 | 1.791 | 1.318 |
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Br | MP2/6-31+G(d)-AE | 2.466 | 1.949 | 1.265 | 1.304 | 1.934 | 2.522 | |
MP2/6-31+G(d)-ECP | 2.480 | 1.954 | 1.269 |
| ||||
ZORA-OLYP/TZ2P | 2.510 | 1.959 | 1.281 |
| ||||
I | MP2/6-31+G(d)-ECP | 2.673 | 2.140 | 1.249 | 1.319 | 2.132 | 2.812 | |
ZORA-OLYP/TZ2P | 2.720 | 2.157 | 1.261 |
|