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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Jun-2020	c00071	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.404650; eV
26-Jun-2020	c00050	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.505193; eV
26-Jun-2020	c00014	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.554148; eV
18-Feb-2021	/Ethanol TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.366176065; Eh
29-Oct-2019	ts_b_to_b_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-3226.43554734; Eh
29-Oct-2019	am_alkoxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3037.89007616; Eh
29-Oct-2019	am_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3226.45200875; Eh
26-Jun-2020	c00013	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.490676; eV
26-Jun-2020	c00012	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.648491; eV
26-Jun-2020	c00072	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.340948; eV

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