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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-May-2019	b3lyp-Ru-2-H2O-II-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1877.76970068; Eh
	3-May-2019	b3lyp-Ru-9-OOHREDOXED	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-2059.22985936; Eh
	17-Dec-2021	triadimenol_RR_CONF44_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)	-1319.5996916; Eh
	17-Dec-2021	triadimenol_RR_CONF36_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)	-1319.60093; Eh
	17-Dec-2021	triadimenol_RR_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)	-1319.6002865; Eh
	17-Dec-2021	triadimenol_RR_CONF37_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)	-1319.6009293; Eh
	3-May-2019	b3lyp-Ru-9-OOHREDOXED-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-2059.22985936; Eh
	3-May-2019	b3lyp-Co-16-OH-III	Craig, Michael	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1765.05975509; Eh
	3-May-2019	b3lyp-Co-16-OH-III-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1765.05942396; Eh
	17-Dec-2021	triticonazole_Z_CONF7_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)	-1359.8883921; Eh

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