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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-P-trs-P-trs_B3LYP_6-31plGd_chloroformSMD_frequencies | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | RB3LYP | 6-31+G(D) | -2996.54084496; 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 | /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-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) | -2995.26523032; Eh | |||
 | 21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-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) | -2995.25481993; Eh | |||
 | 21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-trs_M06-2X_6-31plGd_chloroformSMD_optimisation_freq | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -2995.26684595; Eh | |||
 | 21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-M-trs_M06-2X_6-31plGd_chloroformSMD_optimisation_freq | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -2995.26790297; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Distorted-Ax-i-P-cis-P-cis_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5204377; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Eq-i-P-trs-P-trs_eqax_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5224132; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Eq-i-M-cis-M-cis_eqax_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5182202; Eh | |||
 | 21-Feb-2023 | /B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-M-cis_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | 6-31+G(D) | -2996.5192525; Eh |
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