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Showing results 80 to 99 of 1586 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Sep-2016	Ag2-Pd13-opt	Lang, Zhong Ling	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	-	-23276.4880449; Eh
24-Sep-2016	Ag3-Pd15-opt	Lang, Zhong Ling	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-9517.18803180; Eh
24-Sep-2016	Ag4-Pd13-nowat	Lang, Zhong Ling	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	-	-23109.1932097; Eh
24-Sep-2016	Ag4-Pd13-water-opt	Lang, Zhong Ling	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	-	-24026.5495118; Eh
18-May-2023	Am	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1817.32699143; Eh
10-Mar-2021	/ANIONIC 1adan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-559.4650399; Eh
10-Mar-2021	/ANIONIC 1ames	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-763.161976370; Eh
10-Mar-2021	/ANIONIC 1aNpin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-410.672679023; Eh
10-Mar-2021	/ANIONIC 1aPhF	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1519.352166; Eh
10-Mar-2021	/ANIONIC 1apin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RwB97XD	6-31G(D,P)	-450.431158403; Eh
10-Mar-2021	/ANIONIC 1bdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-598.769636; Eh
10-Mar-2021	/ANIONIC 1bpin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-489.7367197; Eh
10-Mar-2021	/ANIONIC 1cdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RwB97XD	6-31G(D,P)	-790.476028284; Eh
10-Mar-2021	/ANIONIC 1cpin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-681.4493967; Eh
10-Mar-2021	/ANIONIC 1epin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-488.4878508; Eh
10-Mar-2021	/ANIONIC 2a2dan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1079.1124978; Eh
10-Mar-2021	/ANIONIC 2apin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-861.0539351; Eh
10-Mar-2021	/ANIONIC 2apindan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RwB97XD	6-31G(D,P)	-970.092002058; Eh
10-Mar-2021	/ANIONIC 2b2dan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1118.414064; Eh
10-Mar-2021	/ANIONIC 2b2pin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-900.3557513; Eh

Showing results 80 to 99 of 1586 < previous next >