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

Search

previous
1
...
1866
1867
1868
1869
1870
1871
1872
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Jul-2020	HTS1b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-9867.36759151; Eh
	7-Jul-2020	HMECP1ct	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-9867.43466793; Eh
	7-Jul-2020	MECP2t	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-10894.2101861; Eh
	7-Jul-2020	HMECP1cs	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-9867.43467390; Eh
	7-Jul-2020	MECP2s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-10894.2102318; Eh
	7-Jul-2020	TS1b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8049672; Eh
	7-Jul-2020	MECP1s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-10019.8806809; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-7_16ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-465.25065431; eV
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-9_16ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-497.10385731; eV
	6-Aug-2020	/freq/intermediates/Ru/CH2Cl2 lesser	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-315.62768356; eV

Results 18681-18690 of 103928 (Search time: 0.01 seconds).