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

Search

previous
1
...
62
63
64
65
66
67
68
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Feb-2020	XIV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.33694360; Eh
	22-Feb-2020	VI	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.28018714; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/CC CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-499.799288481; Eh
	17-Apr-2019	/Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSdiss_MTDA2_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1308.98914451; eV
	17-Apr-2019	/Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSmethoxy_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1348.03925861; eV
	31-Jul-2015	/CCSD_T/Butylamine/Uncatalyzed/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-592.076424963; Eh
	31-Jul-2015	/Butylamine/Uncatalyzed/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-595.365672718; Eh
	31-Jul-2015	/CCSD_T/Butylamine/Uncatalyzed/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-591.975684174; Eh
	31-Jul-2015	/CCSD_T/Butylamine/Uncatalyzed/AD AD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-592.062457254; Eh
	9-May-2016	pdau-c4h6o-o-oh	Jover Modrego, Jesús	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	-	-	-410.71872044; eV

Results 641-650 of 104079 (Search time: 0.004 seconds).