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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/ligands h2sb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-399.384439428; Eh
	9-Nov-2018	/vacuum/ligands nh3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-56.5559866641; Eh
	25-Mar-2019	Trux-Fpy	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-31G*; 6-31+G	-2311.9038407; Eh
	8-May-2019	/FeN4 FeN4-CO2H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-677.82354681; eV
	3-Oct-2019	gas_sp2_ts_pdpf3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
	3-Oct-2019	gas_sp2_ts_pdpf3_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
	23-Nov-2018	DI-f	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1103.29637588; eV
	23-Nov-2018	CP-b	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1080.38747720; eV
	13-Apr-2021	3O-doped-Ni(100)-3x3-CH2-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-453.10380207; eV
	9-Nov-2018	/vacuum/metal_frag nbnh24b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-280.710155036; Eh

Results 24321-24330 of 103083 (Search time: 0.018 seconds).