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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	CH2_B3LYP_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.06289744; Eh
15-Jul-2025	CH2_BP86_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.06289744; Eh
15-Jul-2025	CH2_c0_m1_53350286_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-38.89546630; Eh
15-Jul-2025	CH2_c0_m3_53350287_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.06289744; Eh
15-Jul-2025	C_c+1_m4_53350264_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.16267237; Eh
15-Jul-2025	C_c-1_m4_53350256_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.70995053; Eh
15-Jul-2025	C_c+1_m2_53350263_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.29649101; Eh
15-Jul-2025	C_c+1_m4_53350264_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-37.14922668; Eh
15-Jul-2025	C_c-1_m4_53350256_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-37.77563519; Eh
15-Jul-2025	geometry_mp2_c_CCSDT_def2-TZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; def2-TZVP/C; def2/J	-37.69335128; Eh

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