ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
11
12
13
14
15
16
17
...
33
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Feb-2021	/Bulk_Calculations Opt_Structure	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-14.04560197; eV
	25-Feb-2021	/Ref_Structures NaCN	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-17.78905381; eV
	25-Feb-2021	/Ref_Structures NH3	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-20.65758541; eV
	25-Feb-2021	/Ref_Structures CH4	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-25.59901010; eV
	25-Feb-2021	/Ref_Structures H2O	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only	Geometry optimization	DFT	-	-14.72932378; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/4_H CH3NH_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-181.21561322; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/4_H CH2NH2_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-182.30877742; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/4_H CH2NH2_regen_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-186.15804145; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/4_H CHNH3_freq	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-181.28268357; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/5_H CH3NH2	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-186.94613432; eV

Results 131-140 of 329 (Search time: 0.001 seconds).