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

Search

previous
1
...
5694
5695
5696
5697
5698
5699
5700
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2024	/Single-Points THF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-232.5681041; Eh
	25-Jun-2024	/Intermediates/Cd/0001 C2H4O2_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cd/0001 C2H5O2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cd/0001 C2HO2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	22-Apr-2024	/CsSnBr3/cubic/PBE Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-17.00398858; eV
	15-Jul-2024	/Single-Points COD	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-312.1960241; Eh
	6-Sep-2024	/PBE/AsMo As00Mo06O21-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.89896472; Eh
	25-Jun-2024	/Intermediates/Ag/100 C4H10	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-196.80359096; eV
	25-Jun-2024	/Intermediates/Cu/110 H2O_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cu/110 HO_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 56961-56970 of 104126 (Search time: 0.038 seconds).