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

Search

previous
1
...
6342
6343
6344
6345
6346
6347
6348
...
10448
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2023	prodFB-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1222.26309756; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S8 S8_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-778.3152518; Eh
	16-Jan-2026	/FG_dataset/amidines/au/111 au-4aZl-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-240.63517684; eV
	11-Feb-2022	/Profiles/Au-In2O3 Au-In₂O₃-rh206-hom	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Feb 19 2018 15:56:53) complex	Geometry optimization	DFT	-	-1095.88931344; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_Cl_Cpstar_II_III TS_Cl_Cpstar_II_III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1663.32180154; Eh
	4-Sep-2023	TSB2-3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-869.593717917; Eh
	11-Feb-2022	/Profiles/Ru-In2O3 Ru-In₂O₃-r0203	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Feb 19 2018 15:56:53) complex	Geometry optimization	DFT	-	-1108.03707780; eV
	11-Feb-2022	/Profiles/Ag-In2O3 Ag-In₂O₃-r0709	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Feb 19 2018 15:56:53) complex	Geometry optimization	DFT	-	-1095.97713730; eV
	11-Feb-2022	/Profiles/Ni-In2O3 Ni-In₂O₃-r0203	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Feb 19 2018 15:56:53) complex	Geometry optimization	DFT	-	-1105.79909618; eV
	6-Feb-2025	/RbSnI3_Pm3m HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-18.02729217; eV

Results 63441-63450 of 104471 (Search time: 0.036 seconds).