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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-May-2023	TMSF_ex34_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVQZ/C	-507.42832121; Eh
3-May-2023	D1_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-935.51181090; Eh
3-May-2023	TMSF_ex34_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-508.38483979; Eh
3-May-2023	TMSH_ex34_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-409.24828470; Eh
3-May-2023	DIBipy-chelation-TS_MeCN_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-797.41506961; Eh
3-May-2023	11b_MeCN_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-852.32054303; Eh
3-May-2023	B3-rot-TS_MeCN_optts	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-800.36139024; 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	6_DMAP_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-787.51502107; Eh
3-May-2023	DIBipy_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-800.34416912; Eh

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