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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_optimisation_frequencies/no_guest Ax-i-M-cis-M-cis_B3LYP_6-31plGd_chloroformSMD_frequencies | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.50973392; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-cis-M-cis_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5097339; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -4415.8381524; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-P-trs-P-trs-CHCl3t_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -4415.828423; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-cis-P-cis_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5208942; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Amorphous-example_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5321212; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-M-cis_B3LYP_6-31plGd_chloroformSMD_frequencies | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.53526446; 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_NMR/no_guest Ax-i-M-trs-P-cis_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5405943; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-trs-P-trs_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.540845; Eh |
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