ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
19
20
21
22
23
24
25
...
247
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Feb-2021	/Mechanisms/Chemical_Path/3_H CHNH3	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-181.28098272; eV
	25-Feb-2021	/Coverage_Analysis/H 8_H	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-77.74185196; eV
	25-Feb-2021	/Coverage_Analysis/O 3_O	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-69.53447672; eV
	25-Feb-2021	/Coverage_Analysis/OH 1_OH	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-62.17438558; eV
	25-Feb-2021	/Coverage_Analysis H_Coverage_3x3	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-151.33538753; eV
	25-Feb-2021	/Mechanisms/Electrolyte_Path/1_H C	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-174.08833928; eV
	25-Feb-2021	/Mechanisms/Electrolyte_Path/1_H N	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-173.45220011; eV
	25-Feb-2021	/Mechanisms/Electrolyte_Path/2_H C	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-176.95912056; eV
	25-Feb-2021	/Coverage_Analysis/O 1_O	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-58.20410939; eV
	25-Feb-2021	/Coverage_Analysis/O 4_O	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-73.47687187; eV

Results 211-220 of 2461 (Search time: 0.002 seconds).