ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
1332
1333
1334
1335
1336
1337
1338
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Apr-2023	/hydride-formation PdMLPt(111)-(3x3)-K-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-341.95880032; eV
	11-Apr-2021	/Diels_Alder ts-ma9-ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-958.400660168; Eh
	27-Jun-2023	E-A2jp	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2329.56138901; Eh
	27-Feb-2018	K-Br-spiroC5-3THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3403.58956951; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-225.831312756; Eh
	8-Nov-2018	/water/complexes aq-ofeco4axial_fixOFeCO4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-652.7253254; Eh
	8-Nov-2018	/water/complexes aq-ohwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-709.8903708; Eh
	6-Aug-2020	/freq/gasses HI	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-4.76515725; eV
	27-Feb-2018	K-Br-spiroC5-2THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3171.15374258; Eh
	27-Feb-2018	K-Br-C5-2THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2939.89395756; Eh

Results 13341-13350 of 103542 (Search time: 0.01 seconds).