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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2024 | cat1-p | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -1255.4397957; Eh | |||
 | 9-Jan-2024 | 9 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GEN | -2726.958753; Eh | |||
 | 9-Jan-2024 | 1 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -1107.6771966; Eh | |||
 | 9-Jan-2024 | 3primeprime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) GEN | -1471.6243199; Eh | |||
 | 9-Jan-2024 | 3prime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1471.6251518; Eh | |||
 | 9-Jan-2024 | ts-83primeprime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -2726.9793456; Eh | |||
 | 9-Jan-2024 | ts-73prime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2726.9841535; Eh | |||
 | 9-Jan-2024 | 3_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.0465577; Eh | |||
 | 9-Jan-2024 | ts-58 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.0011811; Eh | |||
 | 9-Jan-2024 | 7 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.024461; Eh |
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