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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-May-2023	B1-TS_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1756.00436293; Eh
3-May-2023	B3-TS_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-797.39387007; Eh
3-May-2023	fluoride_MeCN_ex34_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVQZ/C	-99.59047199; Eh
3-May-2023	B1-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1760.62970189; Eh
3-May-2023	B3-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-800.55898348; Eh
3-May-2023	E1_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-935.50359396; Eh
3-May-2023	BTU_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-536.24115641; Eh
3-May-2023	B2-TS_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-1760.62307119; Eh
3-May-2023	6_Bipy_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-896.97175464; Eh
3-May-2023	7_Bipy_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-798.08401948; Eh

Results 191-200 of 216 (Search time: 0.001 seconds).