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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-May-2023	7_Py_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-554.72980421; Eh
3-May-2023	13a_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-558.21838952; Eh
3-May-2023	DIPy-rot-TS_MeCN_optts	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-553.99443999; Eh
3-May-2023	13b_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-839.85186942; Eh
3-May-2023	TMU_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-381.69598865; Eh
3-May-2023	DMAP_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-381.43662616; 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	B3-rot-TS_MeCN_optts	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-800.36139024; Eh

Results 81-90 of 101 (Search time: 0.002 seconds).