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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-May-2023	A3-TS_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1510.41182528; Eh
3-May-2023	A1-TS_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1510.40082544; Eh
3-May-2023	A2-TS_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-798.52819983; Eh
3-May-2023	A1-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-1514.08078724; Eh
3-May-2023	A3-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1514.09069020; Eh
3-May-2023	1_gas_phase_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1266.26398030; Eh
3-May-2023	A2-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-801.73316872; Eh
3-May-2023	TMU_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-380.22800457; Eh
3-May-2023	6_Py_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-651.36291274; Eh
3-May-2023	7_Py_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-552.46488076; Eh

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