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Showing results 80 to 99 of 738 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Mar-2021	/ANIONIC/TS 1aPhF-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1611.77350145; Eh
10-Mar-2021	/ANIONIC/TS 1aPhF-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1611.74339404; Eh
10-Mar-2021	/ANIONIC/TS 1apin-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-542.855130666; Eh
10-Mar-2021	/ANIONIC/TS 1apin-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-542.848414971; Eh
10-Mar-2021	/ANIONIC/TS 1bpin-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-582.159735595; Eh
10-Mar-2021	/ANIONIC/TS 1bpin-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-582.154586978; Eh
10-Mar-2021	/ANIONIC/TS 1cpin-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-773.870609760; Eh
10-Mar-2021	/ANIONIC/TS 1cpin-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-773.856760396; Eh
10-Mar-2021	/ANIONIC/TS 2a2pin-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-953.476396803; Eh
10-Mar-2021	/ANIONIC/TS 2a2pin-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-953.462619255; Eh
10-Mar-2021	/ANIONIC/TS 33dan-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1691.16494851; Eh
10-Mar-2021	/ANIONIC/TS 33dan-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1691.13346618; Eh
10-Mar-2021	/ANIONIC/TS 33pin-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1364.08483438; Eh
10-Mar-2021	/ANIONIC/TS 33pin-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1364.06403122; Eh
18-Mar-2016	APP1_iso103625	Poblet, Josep M.	ADF; 2012; 01	Geometry optimization	DFT	TZP	-30.78559129; Eh
18-Mar-2016	APP1_iso116584	Poblet, Josep M.	ADF; 2012; 01	Geometry optimization	DFT	TZP	-30.77861309; Eh
18-Mar-2016	APP1_iso124451	Poblet, Josep M.	ADF; 2012; 01	Geometry optimization	DFT	TZP	-30.77686954; Eh
18-Mar-2016	APP2_124337	Poblet, Josep M.	ADF; 2012; 01	Geometry optimization	DFT	TZP	-30.77043136; Eh
18-Mar-2016	APP2_iso103054	Poblet, Josep M.	ADF; 2012; 01	Geometry optimization	DFT	TZP	-30.74072567; Eh
18-Mar-2016	APP3_103648	Poblet, Josep M.	ADF; 2012; 01	Geometry optimization	DFT	TZP	-30.73850182; Eh

Showing results 80 to 99 of 738 < previous next >