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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	pyrifenox_Z_CONF18_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)	-1646.1242761; Eh
	10-Feb-2022	pyrifenox_Z_CONF11_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)	-1646.124438; Eh
	10-Feb-2022	pyrifenox_Z_CONF12_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)	-1646.1244377; Eh
	21-Dec-2021	imibenconazole_cis_CONF30_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-2653.54286553; Eh
	21-Dec-2021	imibenconazole_cis_CONF3_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-2653.54022992; Eh
	21-Dec-2021	ipconazole_RRS_CONF55_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1400.15771829; Eh
	10-Feb-2022	pyrifenox_Z_CONF16_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)	-1646.1244321; Eh
	10-Feb-2022	pyrifenox_Z_CONF15_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)	-1646.1244379; Eh
	21-Dec-2021	ipconazole_RSR_CONF100_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1400.14017819; Eh
	21-Dec-2021	ipconazole_RSR_CONF10_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1400.14385191; Eh

Results 14381-14390 of 14834 (Search time: 0.011 seconds).