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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-4415.8381524; Eh
/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	RB3LYP	6-31+G(D)	-4415.8349252; Eh
/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	RB3LYP	6-31+G(D)	-4415.8327295; Eh
/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-P-trs-P-trs-CHCl3t_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-4415.828423; Eh
/B3LYP_6-31+Gd_NMR/no_guest Amorphous-example_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5321212; Eh
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-cis-M-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5097339; Eh
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-cis-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5142396; Eh
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-M-trs_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5479582; Eh
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5405943; Eh
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-P-trs_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.544637; Eh
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-cis-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5208942; Eh
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-trs-M-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5352645; Eh
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-trs-P-trs_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.540845; Eh
/B3LYP_6-31+Gd_NMR/no_guest Distorted-Ax-i-P-cis-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5204377; Eh
/B3LYP_6-31+Gd_NMR/no_guest Eq-i-M-cis-M-cis_eqax_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5182202; Eh
/B3LYP_6-31+Gd_NMR/no_guest Eq-i-P-trs-P-trs_eqax_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5224132; Eh
/B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-M-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5192525; Eh
/B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-M-cis_eqax_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5245974; Eh
/B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5198536; Eh
/B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-P-cis_eqax_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.522674; Eh
/B3LYP_6-31+Gd_NMR/no_guest Eq-o-P-cis-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.520738; Eh
/B3LYP_6-31+Gd_NMR/no_guest Eq-o-P-cis-P-cis_eqax_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-2996.5238042; Eh
/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-M-trs-2CHCl3t-anti_B3LYP_6-31plGd_chloroformSMD_optim	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-5835.10920585; Eh
/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_B3LYP_6-31plGd_chloroformSMD_optimisatio	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	RB3LYP	6-31+G(D)	-4415.83815245; Eh
/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	RB3LYP	6-31+G(D)	-4415.81894632; Eh