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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-M-cis_eqax_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5245974; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-P-cis_eqax_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.522674; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Eq-o-P-cis-P-cis_eqax_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5238042; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-P-cis_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5198536; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Eq-o-P-cis-P-cis_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.520738; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_eqax_B3LYP_6-31plGd_chloroformSMD_optimisation_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) | -2996.52267401; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisation | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) | -2996.51985359; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.51985359; 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 | |||
 | 21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_eqax_M06-2X_6-31plGd_chloroformSMD_optimisation | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -2995.24577948; Eh |
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