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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Oct-2019	ZnSe(110)_KNbO3(001)	Amaya Suárez, Javier	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Single point	DFT	-	-173.46626492; eV
7-Oct-2019	BeO(110)_KNbO3(001)	Amaya Suárez, Javier	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Single point	DFT	-	-323.47067175; eV
3-May-2023	E1_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-935.50359396; Eh
3-May-2023	BTFFH_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-560.65017574; Eh
3-May-2023	BTU_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-536.24115641; Eh
3-May-2023	TMU_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-381.70683877; Eh
3-May-2023	6_TMU_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-787.73960191; Eh
3-May-2023	3_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-687.72341943; Eh
3-May-2023	5_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-306.97910667; Eh
3-May-2023	TMS_cation_ex34_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-408.43735130; Eh

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