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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jan-2022	/Cluster_(R) LS_Co-OH_Cluster_(R)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.70352644; Eh
	31-Jan-2022	/Cluster_(R) LS_Co-O_Cluster_(R)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.03177356; Eh
	31-Jan-2022	/Cluster_(R) IS_Co-OH_Cluster_(R)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.68179809; Eh
	25-Jun-2024	/Intermediates/Pd/110 C4H10N2_19	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-446.94526817; eV
	25-Jun-2024	/Intermediates/Ir/110 C3H8N2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-672.78210012; eV
	29-Jan-2024	Zr_Int1_OCH3	Garay Ruiz, Diego	ADF;	Single point	PBE	TZ2P	-
	29-Jan-2024	Zr_Int2	Garay Ruiz, Diego	ADF;	Single point	PBE	TZ2P	-
	31-Jan-2022	/Cluster_(R) HS_Co-OOH_Cluster_(R)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.77169252; Eh
	25-Jun-2024	/Intermediates/Ag/110 C3H7NO_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-251.19291195; eV
	2-Oct-2023	/CWO_del_config CWO_H2O_3-OH	Benzidi, Hind	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex	N/A	DFT	-	-766.49327302; eV

Results 29511-29520 of 103542 (Search time: 0.018 seconds).