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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-trs-P-trs_B3LYP_6-31plGd_chloroformSMD_optimisation	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-2996.54463702; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-P-trs_B3LYP_6-31plGd_chloroformSMD_optimisation	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-2996.54084496; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-M-cis_B3LYP_6-31plGd_chloroformSMD_optimisation	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-2996.50973392; 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	/B3LYP_6-31+Gd_optimisation_frequencies/free_chloroform CHCl3_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-1419.29221120; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-cis-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5142396; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-P-trs_B3LYP_6-31plGd_chloroformSMD_op	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-4415.80035076; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-M-cis_eqax_B3LYP_6-31plGd_chloroformSMD_optimisation	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-2996.52459738; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisation	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-2996.52073803; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-trs_B3LYP_6-31plGd_chloroformSMD_frequencies	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Minimum	RB3LYP	6-31+G(D)	-2996.54463702; Eh

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