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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jan-2022	/Isomerization/opt B_E	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-2754.61212122; Eh
	9-Nov-2018	/water//water complexes aq-h2pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-815.8845175; Eh
	9-Nov-2018	/water//water complexes aq-h2nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-281.9653314; Eh
	9-Nov-2018	/water//water complexes aq-h2ok	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-104.7110609; Eh
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-334.07970450; eV
	8-Nov-2018	/vacuum/complexes bpinfecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1758.76798523; Eh
	9-Nov-2018	/water//water complexes aq-h2ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1440.0923708; Eh
	6-Aug-2020	/freq/interactions/Cu Br_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-149.91133587; eV
	8-Nov-2018	/vacuum/complexes imno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-341.392991248; Eh
	9-Nov-2018	/water//water complexes aq-h2orhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-568.6592985; Eh

Results 27561-27570 of 104510 (Search time: 0.026 seconds).