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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2019	CP-2Pd-i31	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1116.42691901; eV
	27-Jun-2023	SP_smA-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1074.3523528; Eh
	8-Nov-2018	/water/complexes aq-tiofenozncl3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2161.1075909; Eh
	22-Feb-2020	IV_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8716591; Eh
	22-Jul-2018	/Mayer/UO2_H2Ox/UO2_4H2O UO2_4H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-933.076176788; Eh
	6-May-2019	CP-2Pd-i27	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1115.81381313; eV
	30-May-2023	TSint3c-4c	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G GENECP*	-7549.56865654; Eh
	30-May-2023	int4d	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-7549.57954183; Eh
	8-Nov-2018	/water/complexes aq-tiofenozrome3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-945.5392459; Eh
	8-Nov-2018	/water/complexes aq-xesnme3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-138.4878129; Eh

Results 17151-17160 of 104512 (Search time: 0.011 seconds).