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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Oct-2019	gas_set_Brpdph32trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3385.71243567; Eh
	3-Oct-2019	wat_set_Brpdpf32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3981.39977991; Eh
	3-Oct-2019	gas_set_Brpdph3trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3042.51791028; Eh
	6-May-2019	CP-3Pd-i37	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1113.42904307; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-259.00504656; eV
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-21.88443468; eV
	28-May-2022	/AuPd-CuPd-NiAl NiAl-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-10.54397012; eV
	30-Jun-2020	i332204	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-177.49595468; eV
	30-Jun-2020	i341102	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-173.86653217; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cp_110 III_H_Cp_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-968.1193507; Eh

Results 32781-32790 of 104515 (Search time: 0.024 seconds).