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

Search

previous
1
...
3501
3502
3503
3504
3505
3506
3507
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	XPS-SY-red-Cu-2p-266	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1723.98536687; eV
	5-May-2020	XPS-6L-red-Cu-2p-280	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.22400385; eV
	6-Aug-2020	/opt/intermediates/Co/CCl fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.27424441; eV
	6-Aug-2020	/opt/intermediates/Ag/I hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-96.86116456; eV
	30-May-2021	/reaction_profiles/PC6H4CF33 NidppfPC6H4CF33_HATS_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-9697.5559669; Eh
	30-May-2021	/reaction_profiles/PC6H4F3 NidppfPC6H4F3+rad_trip	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8984.2044976; Eh
	30-May-2021	/reaction_profiles/PMe3 NidppfPMe3_HATS_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8111.5380706; Eh
	30-May-2021	/reaction_profiles/PPh3 NidppfPPh3_HATS_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8686.4477273; Eh
	30-May-2021	/reaction_profiles/PC6H4CF33 NidppfPC6H4CF33	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-6813.4480793; Eh
	30-May-2021	/reaction_profiles/PPh3 NidppfPPh3BrR	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-8686.4929248; Eh

Results 35031-35040 of 104583 (Search time: 0.022 seconds).