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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-M-cis_B3LYP_6-31plGd_chloroformSMD_optimisation	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-2996.53526446; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Minimum	RB3LYP	6-31+G(D)	-2996.54059433; 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_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
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-o-P-cis-P-cis-CHCl3t_B3LYP_6-31plGd_chloroformSMD_optimisatio	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-4415.77279178; 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_NMR/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-4415.8327295; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-P-trs_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.544637; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-M-trs_B3LYP_6-31plGd_chloroformSMD_op	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-4415.81894632; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-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)	-2996.51423961; Eh

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