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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Nov-2022	TS16	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4496.24977409; Eh
10-Nov-2022	TS14	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4382.86960946; Eh
10-Nov-2022	R3	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-2803.07874718; Eh
10-Nov-2022	P3	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-952.734549571; Eh
10-Nov-2022	10	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-2806.96258771; Eh
10-Nov-2022	TS13	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-2806.92389332; Eh
10-Nov-2022	7c	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-4770.68386917; Eh
17-Dec-2021	triticonazole_Z_CONF10_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)	-1359.9086487; Eh
10-Nov-2022	TS6d	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-2659.47953305; Eh
17-Dec-2021	triticonazole_Z_CONF29_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)	-1359.9076413; Eh

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