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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Feb-2022	triflumizole_E_CONF31_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2972589; Eh
	10-Feb-2022	triflumizole_E_CONF301_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2941852; Eh
	10-Feb-2022	pyrisoxazole_RR_CONF7_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.88274811; Eh
	10-Feb-2022	pyrisoxazole_RS_CONF18_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.87155975; Eh
	10-Feb-2022	triflumizole_E_CONF242_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2957651; Eh
	10-Feb-2022	triflumizole_E_CONF243_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2957656; Eh
	10-Feb-2022	oxpoconazole_CONF253_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1513.51179646; Eh
	10-Feb-2022	oxpoconazole_CONF215_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1513.51118121; Eh
	10-Feb-2022	triflumizole_E_CONF197_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2961655; Eh
	10-Feb-2022	pyrisoxazole_RS_CONF24_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.87141886; Eh

Results 2961-2970 of 4613 (Search time: 0.002 seconds).