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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Dec-2021	triadimenol_RR_CONF2_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)	-1319.6006171; Eh
	17-Dec-2021	triadimenol_RR_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)	-1319.6009294; 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
	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_CONF6_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)	-1319.6002862; Eh
	21-Dec-2021	propiconazole_RR_CONF47_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)	-1817.3166915; Eh
	21-Dec-2021	propiconazole_RR_CONF55_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)	-1817.3161021; Eh
	21-Dec-2021	propiconazole_RR_CONF54_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)	-1817.3160898; Eh
	15-Nov-2022	boscalid_CONF6_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1798.6911388; Eh

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