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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jun-2019 | Mo-9b-alt1 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | - | 6-31+G** | -1979.74036353; Eh | |||
 | 24-Jun-2019 | Mo-5-1atm | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** GENECP | -1825.95569643; Eh | |||
 | 24-Jun-2019 | Mo-ts-6-7-alt1 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** GENECP | -2265.92826980; Eh | |||
 | 24-Jun-2019 | Mo-3-1atm | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** GENECP | -1824.75926830; Eh | |||
 | 24-Jun-2019 | Proton_transfer | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** GENECP | -1940.43500138; Eh | |||
 | 16-Jan-2023 | ts-to-aniline | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2SVP | -1502.31834580; Eh | |||
 | 16-Jan-2023 | ts-89-REV | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1501.10692561; Eh | |||
 | 16-Jan-2023 | ts-89-FWD | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1501.08256677; Eh | |||
 | 16-Jan-2023 | ts-34-FWD | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1525.85724171; Eh | |||
 | 16-Jan-2023 | ts-34-REV | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1525.86301506; Eh |
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