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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	pefurazoate_CONF408_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1165.02482663; Eh
	10-Feb-2022	pefurazoate_CONF404_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1165.02457043; Eh
	10-Feb-2022	pefurazoate_CONF503_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1165.02505512; Eh
	10-Feb-2022	pefurazoate_CONF50_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1165.02318178; Eh
	10-Feb-2022	oxpoconazole_CONF92_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)	-1513.8483143; Eh
	10-Feb-2022	oxpoconazole_CONF1_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)	-1513.8602449; Eh
	10-Feb-2022	oxpoconazole_CONF382_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)	-1513.8251324; Eh
	10-Feb-2022	oxpoconazole_CONF49_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)	-1513.8271538; Eh
	10-Feb-2022	oxpoconazole_CONF5_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)	-1513.8288402; Eh
	10-Feb-2022	oxpoconazole_CONF51_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)	-1513.8269199; Eh

Results 4141-4150 of 4613 (Search time: 0.003 seconds).