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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2026	pt_constant_potential_h_8	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-94.62697695; eV
	23-Mar-2025	simazine_CONF8_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1008.2339294; Eh
	23-Mar-2025	simazine_CONF7_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1008.2345642; Eh
	23-Mar-2025	simazine_CONF3_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1008.234537; Eh
	23-Mar-2025	simazine_CONF6_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1008.2345644; Eh
	23-Mar-2025	simazine_CONF5_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1008.2345369; Eh
	22-May-2025	/80 80_2COOMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-904.6502302; Eh
	22-May-2025	/80 80_2COOMe_add2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-904.617986; Eh
	19-Mar-2025	245-T_CONF1_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1914.24296195; Eh
	19-Mar-2025	245-T_CONF6_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1914.22205214; Eh

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