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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2024 | ts-45 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2363.1502576; Eh | |||
 | 9-Jan-2024 | 7 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.024461; Eh | |||
 | 9-Jan-2024 | 6 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.0242893; Eh | |||
 | 9-Jan-2024 | 5 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2363.1654884; Eh | |||
 | 9-Jan-2024 | 3prime_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.0666908; 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 | 3_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.0465577; Eh | |||
 | 9-Jan-2024 | cat1p | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GEN | -1929.4809609; Eh |
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