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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	CH_c-1_m3_53350273_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-38.40328629; Eh
15-Jul-2025	CH_c+1_m1_53350276_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-37.97927865; Eh
15-Jul-2025	CH_c+1_m1_53350276_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-37.97927272; Eh
15-Jul-2025	ch4_c0_m1_53094075_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; def2-TZVP/C; def2/J	-40.21627728; Eh
15-Jul-2025	CH_c0_m2_53350280_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-38.28395466; Eh
15-Jul-2025	CH3_c+1_m1_53350289_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-39.25018190; Eh
15-Jul-2025	CH_c0_m2_53350280_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-38.38291306; Eh
15-Jul-2025	ch4_c0_m1_53094075_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-40.42712213; Eh
15-Jul-2025	CH_c0_m2_53350280_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-38.38291270; Eh
15-Jul-2025	ch4_c0_m1_53094075_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-40.42706806; Eh

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