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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-P-cis-P-cis_M06-2X_6-31plGd_chloroformSMD_optimisation | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -2995.24615476; Eh | ||||
21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-M-trs_M06-2X_6-31plGd_chloroformSMD_o | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -4414.44210165; Eh | ||||
21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_M06-2X_6-31plGd_chloroformSMD_optimisation_freq | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -2995.24491801; Eh | ||||
21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/free_chloroform CHCl3_M06-2X_6-31plGd_chloroformSMD_optimisation_frequencies | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -1419.17560530; Eh | ||||
27-Jul-2023 | mechanism1_INT2 | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -1897.82208070; Eh | ||||
27-Jul-2023 | mechanism2_INT3 | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -2394.80198317; Eh | ||||
27-Jul-2023 | zundel_cation | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -153.124368779; Eh | ||||
27-Jul-2023 | 2_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -447.159631048; Eh | ||||
27-Jul-2023 | 8_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -329.378546245; Eh | ||||
27-Jul-2023 | 15_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -232.580678524; Eh |
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