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Showing results 586 to 605 of 738 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Oct-2021	/STEP-A/TFE OCH2CF3	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-452.121681611; Eh
14-Oct-2021	/STEP-A/TFE Product-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-720.132992475; Eh
14-Oct-2021	/STEP-A/TFE TSA-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1955.32141469; Eh
14-Oct-2021	/STEP-A/TFE TSB-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1131.33772164; Eh
14-Oct-2021	/STEP-A/TFE TSC-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1955.32954942; Eh
14-Oct-2021	/STEP-B/MeOH A_	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-898.243857237; Eh
14-Oct-2021	/STEP-B/MeOH B_	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1092.04974297; Eh
14-Oct-2021	/STEP-B/MeOH BneopBpin-OMe	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-898.243857237; Eh
14-Oct-2021	/STEP-B/MeOH BpinOMe	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-526.323703671; Eh
14-Oct-2021	/STEP-B/MeOH TSA_	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1618.34751262; Eh
14-Oct-2021	/STEP-B/MeOH TSB_	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1618.34229262; Eh
10-Mar-2021	/SUBSTRACT Ag-PPh3	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1548.15987401; Eh
10-Mar-2021	/SUBSTRACT Bromoethane	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-92.3950565867; Eh
10-Mar-2021	/SUBSTRACT Cp	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-193.441375390; Eh
10-Mar-2021	/SUBSTRACT Cp-H	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-194.042296726; Eh
10-Mar-2021	/SUBSTRACT Cu-PPh3	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1598.54805816; Eh
10-Mar-2021	/SUBSTRACT Formaldehyde	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-114.461209014; Eh
10-Mar-2021	/SUBSTRACT Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-7.29236553425; Eh
10-Mar-2021	/SUBSTRACT Pd-PPh3	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1544.10831674; Eh
10-Mar-2021	/SUBSTRACT PPh3	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-701.245503933; Eh

Showing results 586 to 605 of 738 < previous next >