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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling pris-2O-bulkvac-2ce3-pos_34_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-843.43155057; eV
	4-Aug-2022	/Sampling pris-2O-surfvac-2ce3-pos_24_28-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-844.77802526; eV
	4-Aug-2022	/Sampling pris-2O-surfvac-2ce3-pos_28_30-k3x3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-844.73373118; eV
	4-Aug-2022	/Sampling pris-2O-surfvac-2ce3-pos_28_29-k3x3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-844.72751119; eV
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points F_doubleprime_anti_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3928.4531349; Eh
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points Fprime_anti_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3928.4571054; Eh
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points Eprime_syn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3928.4637693; Eh
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_29_30_31-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.75430504; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-3ce3-pos_28_30_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-850.51627278; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-3ce3-pos_31_33_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-850.43389520; eV

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