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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /fDavies_Ph fDavies_Ph_TA_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | GENECP | -14577.8430934; Eh | ||||
9-Jan-2024 | ts-73prime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GEN | -2726.92522749; Eh | ||||
9-Jan-2024 | 9 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GEN | -2726.958753; Eh | ||||
9-Jan-2024 | ts-56 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GEN | -3401.04855280; Eh | ||||
9-Jan-2024 | ts-57 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GEN | -3401.05035786; Eh | ||||
5-Jul-2023 | TS_EF | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | DEF2SVP | -7963.60465656; Eh | ||||
5-Jul-2023 | TS_GH | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | DEF2SVP | -7963.58772664; Eh | ||||
21-Feb-2023 | /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | RB3LYP | 6-31+G(D) | -2996.51423961; Eh | ||||
21-Feb-2023 | /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | RB3LYP | 6-31+G(D) | -2996.52089417; Eh | ||||
21-Feb-2023 | /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | RB3LYP | 6-31+G(D) | -2996.52073803; Eh |
Results 21-30 of 36 (Search time: 0.002 seconds).