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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Feb-2022	triflumizole_E_CONF148_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)	-1580.2950454; Eh
	10-Feb-2022	triflumizole_E_CONF150_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)	-1580.294532; Eh
	10-Feb-2022	triflumizole_E_CONF83_water	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2885782; Eh
	10-Feb-2022	triflumizole_E_CONF84_water	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2892721; Eh
	10-Feb-2022	triflumizole_E_CONF363_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.95524547; Eh
	10-Feb-2022	triflumizole_E_CONF364_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.95526186; Eh
	10-Feb-2022	pyrisoxazole_RR_CONF3_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.88483391; Eh
	10-Feb-2022	pyrisoxazole_RR_CONF2_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.88423215; Eh
	10-Feb-2022	triflumizole_E_CONF40_water	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2905608; Eh
	10-Feb-2022	triflumizole_E_CONF375_water	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2862916; Eh

Results 2981-2990 of 4613 (Search time: 0.003 seconds).