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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	CH2_BP86_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.16831343; Eh
15-Jul-2025	CH2_BP86_def2-TZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-TZVP; def2-TZVP/C; def2/J	-39.16464195; Eh
15-Jul-2025	CH2_BP86_def2-TZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.06330250; Eh
15-Jul-2025	CH2_BP86_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.06330250; Eh
15-Jul-2025	CH2_BP86_def2-TZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.06289744; Eh
15-Jul-2025	C_c-2_m1_53350257_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.37782918; Eh
15-Jul-2025	C_c-2_m3_53350260_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.48430848; Eh
15-Jul-2025	C_c+2_m1_53350265_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-36.40827236; Eh
15-Jul-2025	C_c+2_m3_53350266_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-36.20878250; Eh
15-Jul-2025	C_c-2_m3_53350260_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-37.35562886; Eh

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