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

Search

previous
1
...
553
554
555
556
557
558
559
...
10606
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Aug-2016	t15	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3002.76577011; Eh
	31-Aug-2016	t13	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3101.70999738; Eh
	31-Aug-2016	t14	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3002.76943090; Eh
	24-Jan-2020	/opt_freq/Ru/CH3 hcp1	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-314.18473112; eV
	17-Jul-2019	Fe_NO2_N2O	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-771.358333; eV
	6-May-2019	CP-3Pd-i11	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1103.66386377; eV
	8-May-2017	Ru-33109	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-362.64215018; eV
	26-Sep-2016	/Gold AInt2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); lanl2dz	-1793.95275464; Eh
	26-Sep-2016	/Gold IInt1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); lanl2dz	-1793.96869443; Eh
	26-Sep-2016	/organic 2H2O	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-152.749167364; Eh

Results 5551-5560 of 106051 (Search time: 0.005 seconds).