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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Dec-2021	triticonazole_Z_CONF34_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)	-1359.9145258; Eh
	10-Nov-2022	5	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1335.45218513; Eh
	10-Nov-2022	R2-PdL2	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-2097.30432253; Eh
	10-Nov-2022	5’	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1568.61548431; Eh
	17-Dec-2021	triticonazole_Z_CONF4_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)	-1359.9160344; Eh
	17-Dec-2021	triticonazole_Z_CONF38_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)	-1359.9145266; Eh
	10-Nov-2022	R3-PdL2	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-3047.33241109; Eh
	10-Nov-2022	TS5b	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-3047.29053173; Eh
	10-Nov-2022	7a	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-2210.70519405; Eh
	10-Nov-2022	TS6a	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-2210.67001031; Eh

Results 601-610 of 19262 (Search time: 0.003 seconds).