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Initial conditions of large-scale NN-PES MD simulation. 0s, 0a, 1s, and 1a represent the vibrational state of C–H (anti-)symmetric stretching mode. 0co and 1co represent the C=O stretching mode.
| Group | References | Method | Sampling conditions | Numbers |
|---|---|---|---|---|
| 1 | S0 minimum | Wigner | Lowest vibrational level | 1000 |
| 2 | S0 minimum | Action-angle | (0 s, 0a, 0co) | 1000 |
| 3 | S0 minimum | Action-angle | (1s, 0a, 0co) | 1000 |
| 4 | S0 minimum | Action-angle | (0s, 1a, 0co) | 1000 |
| 5 | S0 minimum | Action-angle | (0s, 0a, 1co) | 1000 |
