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

Search

previous
1
...
1805
1806
1807
1808
1809
1810
1811
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2020	Mo5O16_2H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-6.25382086; Eh
	24-Jul-2020	Mo5O16_1H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-6.34283743; Eh
	24-Jul-2020	Mo1O4_1H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-1.70767029; Eh
	24-Jul-2020	Mo1O4_0H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-1.70892739; Eh
	5-May-2020	4R-red-COOH-site-5	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1868.66326343; eV
	18-Feb-2021	/IsoQuinoline CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.578677746; Eh
	28-May-2022	/CuAg Cu(711)-3x3-OCHCH2-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-223.75698695; eV
	28-May-2022	/CuAg Cu(711)-3x3-OCHCH2-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-220.87573868; eV
	28-May-2022	/CuAg Cu(711)-3x3-CH2-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-200.33970410; eV
	28-May-2022	/CuAg Cu(711)-3x3-CH3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-204.87670408; eV

Results 18071-18080 of 103529 (Search time: 0.01 seconds).