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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Mar-2025	monuron_CONF1_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)	-994.7847908; Eh
	23-Mar-2025	metribuzin_CONF2_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)	-1005.9407272; Eh
	23-Mar-2025	monuron_CONF1_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-994.7650722; Eh
	22-May-2025	/83 83_COOMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-787.9260639; Eh
	22-May-2025	/83 83_COOMe_TS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP DEF2TZVPP	-787.9247889; Eh
	22-May-2025	/83 83_COOMe	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-787.9419062; Eh
	19-Mar-2025	24-D_CONF2_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1454.61557330; Eh
	19-Mar-2025	24-D_CONF5_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1454.61448951; Eh
	19-Mar-2025	24-D_CONF1_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1454.61551314; Eh
	23-Mar-2025	linuron_CONF1_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)	-1529.6046575; Eh

Results 379941-379950 of 403353 (Search time: 0.243 seconds).