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Showing results 100 to 119 of 1443 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Mar-2021	/ANIONIC 2bpindan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1009.3950879; Eh
10-Mar-2021	/ANIONIC 2c2dan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1310.1102861; Eh
10-Mar-2021	/ANIONIC 2c2pin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1092.0514345; Eh
10-Mar-2021	/ANIONIC 2cpindan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1201.088593; Eh
10-Mar-2021	/ANIONIC 32pindan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RwB97XD	6-31G(D,P)	-1380.70652620; Eh
10-Mar-2021	/ANIONIC 33dan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1598.7505344; Eh
10-Mar-2021	/ANIONIC 3pin2dan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1489.7333927; Eh
10-Mar-2021	/ANIONIC/TS 1adan-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-651.884664343; Eh
10-Mar-2021	/ANIONIC/TS 1adan-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-651.872764508; Eh
10-Mar-2021	/ANIONIC/TS 1ames-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-855.586037349; Eh
10-Mar-2021	/ANIONIC/TS 1ames-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-855.558745270; Eh
10-Mar-2021	/ANIONIC/TS 1aNpin-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-503.097177150; Eh
10-Mar-2021	/ANIONIC/TS 1aNpin-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-503.092152221; Eh
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

Showing results 100 to 119 of 1443 < previous next >