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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Extra_Calculations/M06_2X_Tests/TS_M062X TS_M062X	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-2103.15659843; Eh
	1-Dec-2017	/Extra_Calculations/Dimer/Alkoxide_1 Alkoxide_1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3408.31578666; Eh
	4-Apr-2023	/CoFeIII LS_Co(II)-OOH_doublet	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.77744927; Eh
	1-Dec-2017	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_RO/Next Next	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1953.52881933; Eh
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-377.10152762; eV
	18-Sep-2019	ads_rol1_din2-clean-ac	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2011.58346127; eV
	18-Sep-2019	ads_pristine-clean-ac	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2029.33951334; eV
	1-Dec-2017	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/TS_Insertion TS_Insertion	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2142.19466855; Eh
	1-Dec-2017	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Ensemble Ensemble	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2142.21090198; Eh
	1-Dec-2017	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Methoxide Methoxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-115.170246713; Eh

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