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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Nov-2023	/Co/NEB CHCH2_CH+CH2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-509.17629825; eV
	6-Nov-2023	/Co/adsorption/H bridge	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-483.61358718; eV
	28-Aug-2024	SP_tsc120cn_2c_dissoc_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-5264.643392; Eh
	28-Aug-2024	SP_tsc120cn_2c	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311+G(D,P)	-
	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 CHOCH2_COCH2+H	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-795.41073402; 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
	28-Aug-2024	SP_nadmf6	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-1653.1578268; Eh
	28-Aug-2024	SP_nadmf5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-1404.666224; Eh

Results 1621-1630 of 100136 (Search time: 0.004 seconds).