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

Search

previous
1
...
7798
7799
7800
7801
7802
7803
7804
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Feb-2024	/MASnX3/MASnCl3/Triclinic PBEsol-SOC-HSE06	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-131.47302817; eV
	20-Feb-2024	/CsSnX3/CsSnI3/Orthorhombic PBEsol-HSE06	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-70.17346012; eV
	20-Feb-2024	/CsSnX3/CsSnI3/Tetragonal PBEsol	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-30.26018335; eV
	20-Feb-2024	/CsSnX3/CsSnI3/Tetragonal PBE	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-28.13611800; eV
	28-Nov-2024	TSInt1b-2b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-3845.08757779; Eh
	28-Nov-2024	Int2c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3544.48386112; Eh
	28-Nov-2024	Int1c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3544.47524498; Eh
	28-Nov-2024	A	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2392.06523698; Eh
	6-Sep-2024	/B3LYP/Nb Nb08O25-4H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	13-Dec-2024	zn-CO2_cyclam-2e_M1	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1691.56569256; Eh

Results 78001-78010 of 104126 (Search time: 0.047 seconds).