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

Search

previous
1
...
448
449
450
451
452
453
454
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/NMR_IR/NMR/BP86/TMS/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	-	-449.282967232; Eh
	18-Sep-2019	screen_Pt-din3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1994.54702500; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 6	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.16743004; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/Glycidol/Glycidol_2/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-268.432069895; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.00710847; Eh
	1-Dec-2017	/Racemization/Scan2/Prod Prod	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.399339169; Eh
	18-Sep-2019	screen_Pt-din4	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1988.88901113; eV
	18-Sep-2019	screen_Pt-epo2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2017.95291368; eV
	18-Sep-2019	screen_Pt-gra	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2007.09831159; eV
	18-Sep-2019	screen_Pt-epo	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2013.51210776; eV

Results 4501-4510 of 104124 (Search time: 0.005 seconds).