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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Jul-2023 | H | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.60184020; Eh | |||
 | 5-Jul-2023 | E | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.61180262; Eh | |||
 | 5-Jul-2023 | D | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.59755433; Eh | |||
 | 5-Jul-2023 | F | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.61211475; Eh | |||
 | 5-Jul-2023 | I | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.60704751; Eh | |||
 | 5-Jul-2023 | G | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.58814880; Eh | |||
 | 5-Jul-2023 | X-H | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7493.33635152; Eh | |||
 | 5-Jul-2023 | TS_BHconf | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.58597844; Eh | |||
 | 5-Jul-2023 | initial_crystal_structure | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7493.33635152; Eh | |||
 | 5-Jul-2023 | TS_IJ | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.60148542; Eh |
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