| Oxygen and Hydrogen
CRYSTAL Basis Sets |
||
| 6-31+G |
6-311G(p,d) |
6-311G+(2p,2d) |
| ICE |
CRYSTAL
OPTIMIZED GEOMETRIES (basis set 6-311G(p,d)) |
||
| HF |
B3LYP |
PW91 |
|
| PC |
hf_pc.pdf |
b3_pc.pdf |
pw_pc.pdf |
| AC |
hf_ac.pdf |
b3_ac.pdf |
pw_ac.pdf |
| PH |
hf_ph.pdf |
b3_ph.pdf |
pw_ph.pdf |
| AH |
hf_ah.pdf |
b3_ah.pdf |
pw_ah.pdf |