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

Search

previous
1
...
1327
1328
1329
1330
1331
1332
1333
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-oznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-342.4121672; Eh
	2-Aug-2018	MDsnap_dimer2_4220	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.25125133; eV
	2-Aug-2018	MDsnap_dimer2_3820	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2218.59905968; eV
	2-Aug-2018	MDsnap_dimer2_3560	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2218.77131188; eV
	26-Aug-2024	geom3_w12_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-917.255646437; Eh
	8-Nov-2018	/water/complexes aq-pcl3fecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-3226.8921943; Eh
	8-Nov-2018	/water/complexes aq-ohptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-694.8222019; Eh
	8-Nov-2018	/water/complexes aq-orhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-567.8486499; Eh
	8-Nov-2018	/water/complexes aq-oticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1514.6131218; Eh
	2-Aug-2018	MDsnap_dimer2_4280	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2218.91811207; eV

Results 13291-13300 of 103542 (Search time: 0.011 seconds).