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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Oct-2021	/Bpin-Bdan A2-Bdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1046.58467722; Eh
14-Oct-2021	/Bpin-Bdan A2-Bpin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1046.59269834; Eh
14-Oct-2021	/Bpin-Bdan BpinBdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-931.378852174; Eh
14-Oct-2021	/Bpin-Bdan E-2	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-720.133086838; Eh
14-Oct-2021	/Bpin-Bdan TS-Bpin-to-Bdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1046.56550397; Eh
14-Oct-2021	/Bpin-Bdan TSA2-Bdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1766.69812951; Eh
14-Oct-2021	/Bpin-Bdan TSA2-Bpin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1766.68924456; Eh
14-Oct-2021	/DIRECT TSA-DIRECT	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1503.11668137; Eh
14-Oct-2021	/STEP-A/iPrOH A-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-937.544014324; Eh
14-Oct-2021	/STEP-A/iPrOH B-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1131.36876583; Eh
14-Oct-2021	/STEP-A/iPrOH B2neop2-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-743.714371936; Eh
14-Oct-2021	/STEP-A/iPrOH BneopOiPr	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-565.629402451; Eh
14-Oct-2021	/STEP-A/iPrOH BpinBneop-OiPr	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-976.866669964; Eh
14-Oct-2021	/STEP-A/iPrOH C-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1131.37513200; Eh
14-Oct-2021	/STEP-A/iPrOH E-1-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-759.450973430; Eh
14-Oct-2021	/STEP-A/iPrOH OiPr	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-193.764169360; Eh
14-Oct-2021	/STEP-A/iPrOH Product-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-720.132793607; Eh
14-Oct-2021	/STEP-A/iPrOH TSA-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1696.97325961; Eh
14-Oct-2021	/STEP-A/iPrOH TSB-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1131.33608896; Eh
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

Showing results 1 to 20 of 50 next >