ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
254
255
256
257
258
259
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jun-2023	/Explicit_Solvation_Phase/TS_calculations/HCN_CHNH TS_opt	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex	Geometry optimization	DFT	-	-214.12268997; eV
	14-Feb-2024	most_stable	Ciotti, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	64.58607274; eV
	14-Feb-2024	most_stable	Ciotti, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	55.12300010; eV
	14-Feb-2024	most_stable_no_vacancy	Ciotti, Anna	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	62.99251884; eV
	20-Feb-2024	nh_2h	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex	Geometry optimization	DFT	-	-353.98808550; eV
	20-Feb-2024	n_3h	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex	Geometry optimization	DFT	-	-354.19886253; eV
	20-Feb-2024	nh2_h	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex	Geometry optimization	DFT	-	-353.14503626; eV
	20-Feb-2024	nh3	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex	Geometry optimization	DFT	-	-352.88499656; eV
	20-Feb-2024	2n_6h	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only	Geometry optimization	DFT	-	-811.82429386; eV
	20-Feb-2024	nh3	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 19 2023 10:37:11) gamma-only	Geometry optimization	DFT	-	-793.34616499; eV

Results 2561-2570 of 2588 (Search time: 0.004 seconds).