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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jan-2023	propisochlor_CONF118_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)	-1250.6226814; Eh
	15-Nov-2022	isopyrazam_syn_CONF11_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1215.6112598; Eh
	15-Nov-2022	isopyrazam_anti_CONF8_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)	-1215.6256869; Eh
	15-Nov-2022	isopyrazam_anti_CONF26_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)	-1215.6276407; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS3	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1265.259382; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS2	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1265.2385663; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS1	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1341.7215673; Eh
	15-Nov-2022	isopyrazam_anti_CONF16_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)	-1215.6256315; Eh
	25-May-2023	endothall_CONF1_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-687.288095; Eh
	25-May-2023	endothall_CONF2_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-687.286688; Eh

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