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

Search

previous
1
...
1800
1801
1802
1803
1804
1805
1806
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	4R-red-OCCO-site-10	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1871.83442389; eV
	28-Jan-2021	/Optimizations Co-ppySCF3-2+-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.66136773; Eh
	28-Jan-2021	/Optimizations Co-ppy-SCF3-t-2+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.61071764; Eh
	28-Jan-2021	/Optimizations Co-ppy-SCF3-q-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.81743254; Eh
	28-Jan-2021	/Optimizations Co-ppySCF3-+_q	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.85210958; Eh
	28-Jan-2021	/Optimizations Co-ppySCF3-+-d	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.86034129; Eh
	28-Jan-2021	/Optimizations Co-ppySCF3-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.97719291; Eh
	28-Jan-2021	/Optimizations Co-ppy-SCF3-s-2+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	LANL2DZ 6-31G GENECP*	-1748.59320534; Eh
	28-Jan-2021	/Optimizations TS2-Co+-d	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UM06	LANL2DZ 6-31G GENECP*	-1748.83273464; Eh
	5-May-2020	4R-red-OCCO-site-11	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1872.15070736; eV

Results 18021-18030 of 103529 (Search time: 0.012 seconds).