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

Search

previous
1
...
1113
1114
1115
1116
1117
1118
1119
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jul-2015	radicalP1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-79.0874326376; Eh
	14-Jul-2015	rS6	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.945180880; Eh
	14-Jul-2015	rS7	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-236.229700744; Eh
	14-Jul-2015	rT2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-236.238756710; Eh
	4-Apr-2023	/CoFeIII HS_Co(II)-OOH_doublet	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.77169252; Eh
	12-Feb-2019	sa-AuRh-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-163.87612415; eV
	24-Feb-2020	/PaperStructures/Minima Benzaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-345.719632320; Eh
	24-Feb-2020	/PaperStructures/Minima NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-213.904198497; Eh
	24-Feb-2020	/PaperStructures/Minima Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-76.4666514750; Eh
	2-Aug-2018	MDsnap_trimer1_4460	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.27320100; eV

Results 11151-11160 of 104079 (Search time: 0.008 seconds).