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

Search

previous
1
...
4998
4999
5000
5001
5002
5003
5004
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-May-2023	/Adsorptions/a-TiO₂-1vac a-TiO₂-1vac-HMF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1251.10325824; eV
	1-May-2023	/Adsorptions/r-TiO₂-1vac r-TiO₂-vac-MF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-2023.63716749; eV
	1-May-2023	/References H₂	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-6.77026850; eV
	1-May-2023	/References HMMF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-96.34923992; eV
	1-May-2023	/References DMF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-90.10858291; eV
	1-May-2023	/References MF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-88.81506447; eV
	26-Aug-2024	geom71_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0725594; Eh
	26-Aug-2024	geom125_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8402226; Eh
	26-Aug-2024	geom36_nox2_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1105.5844865; Eh
	26-Aug-2024	geom96_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.403519; Eh

Results 50001-50010 of 104124 (Search time: 0.031 seconds).