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Browsing by Author Serapian, Stefano A.

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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_NMR/no_guest Ax-i-M-cis-M-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5097339; 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_NMR/no_guest Ax-i-M-trs-M-trs_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5479582; Eh
21-Feb-2023	/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5405943; 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_NMR/no_guest Ax-i-P-cis-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5208942; Eh
21-Feb-2023	/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-trs-M-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5352645; Eh
21-Feb-2023	/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-trs-P-trs_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.540845; Eh
21-Feb-2023	/B3LYP_6-31+Gd_NMR/no_guest Distorted-Ax-i-P-cis-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5204377; Eh
21-Feb-2023	/B3LYP_6-31+Gd_NMR/no_guest Eq-i-M-cis-M-cis_eqax_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5182202; Eh
21-Feb-2023	/B3LYP_6-31+Gd_NMR/no_guest Eq-i-P-trs-P-trs_eqax_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5224132; 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_NMR/no_guest Eq-o-M-cis-M-cis_eqax_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5245974; Eh
21-Feb-2023	/B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-P-cis_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.5198536; Eh
21-Feb-2023	/B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-P-cis_eqax_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.522674; Eh

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