Monomer | Complex | |
B3LYP/6-311++G** | (Å) | (Å) |
Methanol C-O | 1.4220 | 1.4266 |
Methanol O-H | 0.9594 | 0.9615 |
Methanol C-H (ip) | 1.0899 | 1.0898 |
2 Methanol C-H (oop) | 1.0959 | 1.0960 |
Intermolecular | NA | 2.7548 |
CO2 C-O | 1.1608 | 1.1611 |
CO2 C-O | 1.1608 | 1.1610 |