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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Feb-2022	pefurazoate_CONF561_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3408454; Eh
	10-Feb-2022	pefurazoate_CONF529_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3411097; Eh
	10-Feb-2022	triflumizole_E_CONF377_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.97860346; Eh
	10-Feb-2022	triflumizole_E_CONF374_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.97844996; Eh
	10-Feb-2022	triflumizole_E_CONF375_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.97848885; Eh
	10-Feb-2022	pefurazoate_CONF476_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3414921; Eh
	10-Feb-2022	pefurazoate_CONF445_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3409595; Eh
	10-Feb-2022	pefurazoate_CONF44_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3429689; Eh
	10-Feb-2022	triflumizole_E_CONF302_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.97867070; Eh
	10-Feb-2022	pefurazoate_CONF424_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3421495; Eh

Results 2691-2700 of 4613 (Search time: 0.002 seconds).