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

Search

previous
1
...
352
353
354
355
356
357
358
...
10195
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Feb-2024	/CsSnX3/CsSnBr3/Tetragonal PBEsol-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex	Single point	DFT	-	-68.18771470; eV
	20-Feb-2024	/MASnX3/MASnI3/Orthorhombic PBEsol-SOC-HSE06	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-247.94552275; eV
	20-Feb-2024	/CsSnX3/CsSnCl3/Monoclinic PBE-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex	Single point	DFT	-	-70.75762488; eV
	20-Feb-2024	/CsSnX3/CsSnI3/Cubic PBEsol-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex	Single point	DFT	-	-15.60413614; eV
	20-Feb-2024	/CsSnX3/CsSnCl3/Monoclinic PBEsol	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-73.47101072; eV
	20-Feb-2024	/CsSnX3/CsSnBr3/Tetragonal PBEsol	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-67.37869512; eV
	20-Feb-2024	/CsSnX3/CsSnCl3/Monoclinic PBE	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-70.06321200; eV
	28-Nov-2024	TSInt1a-2a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3845.09237066; Eh
	28-Nov-2024	TSInt1d-2d	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3544.47220155; Eh
	28-Nov-2024	Int1a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3845.09619380; Eh

Results 3541-3550 of 101944 (Search time: 0.005 seconds).