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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jun-2023 | puu-ts | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31+G(D,P) | -2563.33929327; Eh | |||
| 24-Jun-2023 | peu-ts | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31+G(D,P) | -2583.19034706; Eh | |||
 | 21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-o-P-cis-P-cis-CHCl3t_M06-2X_6-31plGd_chloroformSMD_optII_freq | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -4414.40896257; Eh | |||
 | 21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_M06-2X_6-31plGd_chloroformSMD_o | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -4414.45109021; Eh | |||
 | 21-Feb-2023 | /M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_M06-2X_6-31plGd_chloroformSMD_opt_freque | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -4414.45620484; 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 | |||
 | 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 Eq-o-M-cis-M-cis_eqax_M06-2X_6-31plGd_chloroformSMD_frequencies | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | 6-31+G(D) | -2995.24971198; Eh | |||
 | 27-Jul-2023 | 9_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -368.163756373; Eh | |||
 | 27-Jul-2023 | 10_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -290.123542655; Eh |
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