ioChem-BD Browse - Universitat Rovira i Virgili: Browsing Browse

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 398 to 417 of 738 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
10-Mar-2021	/LITHIUM/TS 2a2pin-Li-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-983.103068037; Eh
10-Mar-2021	/LITHIUM/TS 33pin-Li-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1393.72072688; Eh
10-Mar-2021	/LITHIUM/TS 33pin-Li-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1393.67238370; Eh
18-Jul-2021	Lu3N@C80	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-27.07909494; Eh
28-Jun-2017	Lu3N@C80_mixte	Abella, Laura	ADF; 2016	Single point Minimum	DFT	TZP	-1459.96163559; eV
28-Jun-2017	Lu3N@C80_PHHJ_ori2	Abella, Laura	ADF; 2016	Single point Minimum	DFT	TZP	-1459.92251004; eV
28-Jun-2017	Lu3N@C80_THJ_ori1	Abella, Laura	ADF; 2016	Single point Minimum	DFT	TZP	-1459.80863320; eV
28-Jun-2017	Lu3N@C80_THJ_ori2	Abella, Laura	ADF; 2016	Single point Minimum	DFT	TZP	-1459.82350679; eV
21-Dec-2020	Lu_0	Wang, Fei	ADF; 2016	Geometry optimization	OPBE	TZP	-45.58543593; Eh

Showing results 398 to 417 of 738 < previous next >