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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2025	24-DB_CONF25_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1533.27313983; Eh
	23-Mar-2025	prometon_CONF4_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-741.8586794; Eh
	23-Mar-2025	prometon_CONF5_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-741.8586802; Eh
	23-Mar-2025	prometon_CONF2_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-741.8585994; Eh
	23-Mar-2025	prometon_CONF3_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-741.8585998; Eh
	22-May-2025	/82 82_COOMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-786.7287035; Eh
	22-May-2025	/82 82_2COOMe_TS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP DEF2TZVPP	-976.504362; Eh
	22-May-2025	/82 82_COOMe	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-786.7388351; Eh
	19-Mar-2025	24-DB_CONF6_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1533.25768999; Eh
	19-Mar-2025	24-DB_CONF7_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1533.25864645; Eh

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