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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Mar-2021	/electric-field Cu(100)-8x2-14CO-8T6B-el-0_20	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-441.89064353; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/II_CF3_Cpstar II_CF3_Cpstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1540.72597331; Eh
	29-Jul-2021	i241102+i111102-i352208+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-181.85364540; eV
	29-Jul-2021	i241102+i101101-i342201+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-177.90476610; eV
	27-Jun-2023	SP_tsZ-I2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1140.0745384; Eh
	21-Oct-2021	P2W7-di-Prod1	Mateo, Ana	ADF; 2017	Geometry optimization	BP86	TZP	-
	21-Oct-2021	H3O+	Mateo, Ana	ADF; 2017	Geometry optimization	BP86	TZP	-
	11-Feb-2022	/Pathway_c4c5_nocat Int6A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.22893903; Eh
	11-Feb-2022	/Pathway_c4c5_nocat TS6A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.22126574; Eh
	11-Feb-2022	/Pathway_c4c5_nocat C1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.985868487; Eh

Results 63331-63340 of 104471 (Search time: 0.037 seconds).