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Showing results 1 to 7 of 7

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2023	AQME_workflow	Alegre Requena, Juan Vicente	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31+G(D)	-0.500262173673; Eh
	19-Mar-2023	S0-1a_crest_conf_1	Alegre Requena, Juan Vicente	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-898.689164646; Eh
	19-Mar-2023	S0-4_crest_conf_1	Alegre Requena, Juan Vicente	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-860.613307758; Eh
	19-Mar-2023	T1-1a_crest_conf_1	Alegre Requena, Juan Vicente	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	6-31+G(D)	-898.637425395; Eh
	19-Mar-2023	T1-4_crest_conf_1	Alegre Requena, Juan Vicente	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	6-31+G(D)	-860.551215584; Eh
	19-Mar-2023	TS-T1-1a_perpend_crest_conf_1	Alegre Requena, Juan Vicente	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UwB97XD	6-31+G(D)	-898.633323221; Eh
	19-Mar-2023	TS-T1-4_planar_crest_conf_1	Alegre Requena, Juan Vicente	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UwB97XD	6-31+G(D)	-860.548692226; Eh

Showing results 1 to 7 of 7