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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jan-2019	Catalyst	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1035.07545457; Eh
28-Jan-2019	N2	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-109.530491920; Eh
30-Jul-2020	rol3_BrCH2-Pt-H	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-655.51271063; eV
6-May-2019	CP-2Pd-i22	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1123.43780846; eV
27-Jun-2023	SP_E-A2jp	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2330.1068644; Eh
30-Sep-2021	/Water/TS_water ch3ooh-cn-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-283.863055056; Eh
28-Jan-2019	Sys2_I1	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1850.54030771; Eh
28-Jan-2019	Sys2_I2	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1850.52451029; Eh
28-Jan-2019	Sys2_I3	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1741.09884662; Eh
28-Jan-2019	Sys2_T5	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1741.06517107; Eh

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