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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_CONF282_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)	-1580.2953136; Eh
	10-Feb-2022	triflumizole_E_CONF279_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)	-1580.2965633; Eh
	10-Feb-2022	pyrisoxazole_RS_CONF10_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.86854881; Eh
	10-Feb-2022	triflumizole_E_CONF25_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)	-1580.2958185; Eh
	10-Feb-2022	pyrisoxazole_RS_CONF20_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.87144044; Eh
	10-Feb-2022	pyrisoxazole_RS_CONF21_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.87146943; Eh
	10-Feb-2022	pyrisoxazole_RS_CONF22_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.87156597; Eh
	10-Feb-2022	pyrisoxazole_RS_CONF2_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.87066834; Eh
	10-Feb-2022	triflumizole_E_CONF244_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)	-1580.295765; Eh
	10-Feb-2022	triflumizole_E_CONF216_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)	-1580.2958504; Eh

Results 3011-3020 of 4613 (Search time: 0.003 seconds).