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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Sep-2018	/2_electrons/1_H+/W2O2S8H B2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.27756225; Eh
2-May-2019	TS2noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2756.0141772; Eh
2-May-2019	INT10_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-3176.7634103; Eh
2-May-2019	INT11	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-3177.68819147; Eh
2-Aug-2018	MDsnap_trimer2_2900	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.84549722; eV
2-Aug-2018	MDsnap_trimer2_2680	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.44786393; eV
2-Aug-2018	MDsnap_trimer3_1420	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.43601183; eV
1-Sep-2023	TSCD-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-1455.8877376; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Anti_Re_Down_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-2278.24203280; Eh
7-Apr-2019	/Catalytic_cycle_1 T4Syn_Re_Down_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	-	-2278.23161868; Eh

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