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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2024 | 4 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -2363.10844871; Eh | |||
 | 9-Jan-2024 | 5 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -2363.11116346; Eh | |||
 | 9-Jan-2024 | 3prime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -1471.5853731; Eh | |||
 | 9-Jan-2024 | ts-9-3aprimeprime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -2726.91957656; Eh | |||
 | 9-Jan-2024 | 3_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -2726.9879612; Eh | |||
 | 9-Jan-2024 | 1 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) GEN | -1107.7055734; Eh | |||
 | 9-Jan-2024 | cat1-p | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -1255.4397957; Eh | |||
 | 9-Jan-2024 | 4 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2363.1607621; Eh | |||
 | 9-Jan-2024 | 2 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -363.851253208; Eh | |||
 | 9-Jan-2024 | 3 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) GEN | -1471.6172483; Eh |
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