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Showing results 389 to 408 of 738 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Dec-2020	La_0	Wang, Fei	ADF; 2016	Geometry optimization	OPBE	TZP	-45.69221259; Eh
21-Dec-2020	La_1_5	Wang, Fei	ADF; 2016	Geometry optimization	OPBE	TZP	-46.24383160; Eh
21-Dec-2020	La_crystal	Wang, Fei	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-6786.36593353; eV
10-Mar-2021	/LITHIUM 1adan-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-567.0048547; Eh
10-Mar-2021	/LITHIUM 1apin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-457.9980592; Eh
10-Mar-2021	/LITHIUM 1bdan-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-497.2989331; Eh
10-Mar-2021	/LITHIUM 1bpin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-497.2989331; Eh
10-Mar-2021	/LITHIUM 1cdan-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-798.0018699; Eh
10-Mar-2021	/LITHIUM 1cpin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-688.9972043; Eh
10-Mar-2021	/LITHIUM 1epin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-496.0485796; Eh
10-Mar-2021	/LITHIUM 2a2pin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-868.6241817; Eh
10-Mar-2021	/LITHIUM 2apindan-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-977.6331662; Eh
10-Mar-2021	/LITHIUM 2b2pin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-907.9233176; Eh
10-Mar-2021	/LITHIUM 2bpindan-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1016.9338511; Eh
10-Mar-2021	/LITHIUM 2c2pin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1099.6039717; Eh
10-Mar-2021	/LITHIUM 2cpindan-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1208.6144886; Eh
10-Mar-2021	/LITHIUM 33pin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1279.2035254; Eh
10-Mar-2021	/LITHIUM/TS 1apin-Li-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-572.493555743; Eh
10-Mar-2021	/LITHIUM/TS 1apin-Li-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-572.489064972; Eh
10-Mar-2021	/LITHIUM/TS 2a2pin-Li-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-983.127174185; Eh

Showing results 389 to 408 of 738 < previous next >