| Title: | aldol_neutral_initial_TS330_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489059 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C15H30O2 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( wB97XD ) |
| Symmetry : | -- |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
| Charge: | 0 |
| Multiplicity: | 1 |