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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	pyrisoxazole_RS_CONF7_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.89033627; Eh
	10-Feb-2022	pefurazoate_CONF1819_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)	-1165.3682655; Eh
	10-Feb-2022	pefurazoate_CONF1632_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)	-1165.3716256; Eh
	10-Feb-2022	pefurazoate_CONF1610_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)	-1165.3682934; Eh
	10-Feb-2022	pyrifenox_E_CONF18_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1645.85467328; Eh
	10-Feb-2022	pefurazoate_CONF1223_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)	-1165.3688599; Eh
	10-Feb-2022	pefurazoate_CONF108_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)	-1165.3707065; Eh
	10-Feb-2022	triflumizole_E_CONF172_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.96817137; Eh
	10-Feb-2022	pefurazoate_CONF97_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)	-1165.3423568; Eh
	10-Feb-2022	triflumizole_E_CONF151_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.96763481; Eh

Results 4541-4550 of 4613 (Search time: 0.003 seconds).