Collect, analyze, and tabulate all final gas-phase results from the combined workflow.
| Molecule | Energy | ZPE | Entropy | Free energy | Notes |
|---|---|---|---|---|---|
NO(g) |
|||||
H2(g) |
|||||
H2O(g) |
|||||
CO2(g) |
|||||
HNO2(g) |
|||||
NO2(g) |
|||||
CO(g) |
|||||
HNO3(g) |
- Record how each value was obtained from
final.energy. - Note any failed or repeated jobs.
- Record any corrections, assumptions, or unit conversions here.
For each molecule folder, collect values from:
dft.energyfinal.energy
Use final.energy as the main summary file because the combined workflow writes:
- DFT Energy
- ZPE
- Entropy
- Enthalpy
- Thermal correction
H-TS - Gibbs Free Energy
- All combined jobs completed
- All outputs collected
- Final values checked
- Final table completed
End of tutorial. Return to 1. Introduction.