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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/adsorption/CHO hollow	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-499.99354807; eV
	28-Aug-2024	SP_tskcn2attack_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-3671.5558287; Eh
	29-Jul-2024	SP_TS2_SM15_OtherSide	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1515.4171881; Eh
	29-Jul-2024	SP_TS2_SM15	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1515.4207666; Eh
	29-Jul-2024	SP_TS2_SM5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1254.4237628; Eh
	6-Nov-2023	/interface/adsorption/COCO hollow	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-790.82453108; eV
	6-Nov-2023	/interface/adsorption/CO2 bridge	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-782.58985963; eV
	6-Nov-2023	/interface/adsorption/CO hollow	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-775.80403655; eV
	29-Jul-2024	SP_TfOH	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) GEN	-962.2306099; Eh
	29-Jul-2024	SP_SM9	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) GEN	-566.0297016; Eh

Results 2361-2370 of 100175 (Search time: 0.005 seconds).