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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C1-C6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	6-Nov-2023	/interface/NEB CH2CH2_CHCH2+H	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-792.17723559; eV
	6-Nov-2023	/interface/NEB CH2CO_CO+CH2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-791.82558989; eV
	6-Nov-2023	/interface/NEB CHCH2_CH+CH2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-788.41726277; eV
	6-Nov-2023	/interface/adsorption/O_vac 1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-751.61250550; eV
	19-Mar-2026	/AsMoW As01Mo04W02O22-1H-iso-300	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-8.95592985; Eh
	28-Aug-2024	SP_kcn_an_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-785.7727943; Eh
	28-Aug-2024	SP_kcn_9_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-6235.6238853; Eh
	28-Aug-2024	SP_nacn_an	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-348.144622; Eh
	28-Aug-2024	SP_kcn_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-692.8163616; Eh

Results 81191-81200 of 104124 (Search time: 0.05 seconds).