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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_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-M-trs-P-trs-CHCl3t-to-M-trs_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-4415.8349252; 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/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 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/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/encapsulated_chloroform Eq-i-P-trs-P-trs-eqax-CHCl3t_B3LYP_6-31plGd_chloroformSMD_optimi	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-4415.80585052; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-P-trs-CHCl3t_B3LYP_6-31plGd_chloroformSMD_optimisatio	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-4415.82842295; 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 Amorphous-example_B3LYP_6-31plGd_chloroformSMD_optimisation_freq	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-2996.53212120; Eh

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