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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2026	au_constant_potential_o_4	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-38.55125337; eV
	26-May-2025	/cluster_A/protonated PROT-Int1-from-PROT-TS1-irc_ener_opt_freq_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31G(D)	-2932.51803854; Eh
	26-May-2025	/cluster_B/protonated PROT-Reac-from-PROT-TS1-irc_ener_opt_freq_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31G(D)	-2932.56335284; Eh
	26-May-2025	/cluster_C/deprotonated Reag_ener_opt_freq_part2_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31G(D)	-2931.96608662; Eh
	26-May-2025	/cluster_C/protonated PROT-TS1_ener_opt_freq_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	RB3LYP	6-31G(D)	-2932.51379148; Eh
	26-May-2025	/cluster_C/deprotonated TS1_ener_opt_freq_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	RB3LYP	6-31G(D)	-2931.92440262; Eh
	26-May-2025	/cluster_A/protonated PROT-TS1_irc_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	6-31G(D)	-2932.51548848; Eh
	26-May-2025	/cluster_C/protonated PROT-TS1_irc_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	6-31G(D)	-2932.51379759; Eh
	26-May-2025	/cluster_B/deprotonated TS1_irc_	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	6-31G(D)	-2931.92220693; Eh
	29-Jun-2025	Acrinathrin_CONF123_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.59016086; Eh

Results 381421-381430 of 402241 (Search time: 0.202 seconds).