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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-May-2021	/reaction_profiles/SbPh3 NiBrdppfSbPh3+rad_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8350.5096503; Eh
	30-May-2021	/reaction_profiles/AsPh3 NidppfAsPh3BrR	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-10580.9038277; Eh
	30-May-2021	/reaction_profiles/SbPh3 NidppfSbPh32	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-6166.3781494; Eh
	30-May-2021	/reaction_profiles/AsPh3 NidppfAsPh3	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-7696.7642773; Eh
	19-Jan-2022	/benchmark-defects-OH Ni(711)-CH2-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-351.13239535; eV
	6-Aug-2020	/opt/intermediates/Pt/CF top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-223.43425932; eV
	6-Aug-2020	/opt/intermediates/Pt/F top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-216.06905999; eV
	19-Mar-2026	/VW V00W03O10-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.34281254; Eh
	30-May-2021	/reaction_profiles/SbPh3 NidppfSbPh3_HATS_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8350.4759973; Eh
	30-May-2021	/reaction_profiles/SbPh3 NidppfSbPh3_HATS_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8350.4913827; Eh

Results 20571-20580 of 103542 (Search time: 0.013 seconds).