ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
95
96
97
98
99
100
101
...
429
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Apr-2022	/reaction_intermediates/octdt/g/co2 co2	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex	Geometry optimization	DFT	-	-734.25498079; eV
	13-Apr-2022	/reaction_intermediates/octdt/g/co co	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex	Geometry optimization	DFT	-	-726.25779105; eV
	13-Apr-2022	/reaction_intermediates/nicycp/cooh cooh	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex	Geometry optimization	DFT	-	-588.77627986; eV
	13-Apr-2022	/reaction_intermediates/nicycp/co2 co2	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex	Geometry optimization	DFT	-	-585.66047767; eV
	13-Apr-2022	/reaction_intermediates/nicycp/cooh/frequency frequency	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex	Frequencies	DFT	-	-588.76880694; eV
	13-Apr-2022	/reaction_intermediates/nicycp/co2/frequency frequency	Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex	Frequencies	DFT	-	-585.65579829; eV
	25-Feb-2021	/Coverage_Analysis/H 1_H	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-55.10828097; eV
	25-Feb-2021	/Mechanisms/Chemical_Path/1_H HCN_regen	Brennan, Kevin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-174.08841860; eV
	25-Feb-2021	/Adsorption/H fcc	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-55.10828097; eV
	25-Feb-2021	/Adsorption/O bridge	Brennan, Kevin	vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex	Geometry optimization	DFT	-	-58.20409843; eV

Results 971-980 of 4288 (Search time: 0.002 seconds).