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Showing results 566 to 585 of 738 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Oct-2021	/STEP-A/iPrOH TSC-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1696.98575797; Eh
14-Oct-2021	/STEP-A/MeOH A	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-858.925287712; Eh
14-Oct-2021	/STEP-A/MeOH B	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1131.37116984; Eh
14-Oct-2021	/STEP-A/MeOH B2neop2	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-743.714845263; Eh
14-Oct-2021	/STEP-A/MeOH BneopOMe	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-487.006649808; Eh
14-Oct-2021	/STEP-A/MeOH BpinBneop-OMe	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-898.247458803; Eh
14-Oct-2021	/STEP-A/MeOH C	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1131.37759745; Eh
14-Oct-2021	/STEP-A/MeOH E-1	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-759.451277301; Eh
14-Oct-2021	/STEP-A/MeOH OMe	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-115.145738324; Eh
14-Oct-2021	/STEP-A/MeOH Product	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-720.133444936; Eh
14-Oct-2021	/STEP-A/MeOH TSA	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1618.35676855; Eh
14-Oct-2021	/STEP-A/MeOH TSB	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1131.33849545; Eh
14-Oct-2021	/STEP-A/MeOH TSC	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1618.36590500; Eh
14-Oct-2021	/STEP-A/TFE A-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1195.89063325; Eh
14-Oct-2021	/STEP-A/TFE B-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1131.37047493; Eh
14-Oct-2021	/STEP-A/TFE B2neop2-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-743.714666520; Eh
14-Oct-2021	/STEP-A/TFE Bneop-OCH2CF3	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-823.964597315; Eh
14-Oct-2021	/STEP-A/TFE BpinBneop-OCH2CF3	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1235.21243138; Eh
14-Oct-2021	/STEP-A/TFE C-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1618.39519540; Eh
14-Oct-2021	/STEP-A/TFE E-1-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-759.451179205; Eh

Showing results 566 to 585 of 738 < previous next >