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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Apr-2019	/Catalytic_cycle_2 T4Syn_Si_Up_Trans_2	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1818.78365638; Eh
7-Apr-2019	/Common_species Et3NHBF4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-716.679500055; Eh
7-Apr-2019	/Common_species T0	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	-	-1767.83582849; Eh
30-Sep-2021	/Water/TS_water ch3oh-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1077.50473423; Eh
3-Oct-2019	thf_onemetBpf3b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3380.233685; Eh
2-May-2019	H2O_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM06	-	-76.375859; Eh
2-May-2019	H2O	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-76.4089533236; Eh
2-May-2019	TS2noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2756.0141772; Eh
2-May-2019	INT11	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-3177.68819147; 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

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