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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	CH3_BP86_def2-TZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-TZVP; def2-TZVP/C; def2/J	-39.85194716; Eh
15-Jul-2025	CH3_CCSDT_aug-cc-pV5Z_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.71025539; Eh
15-Jul-2025	CH3_BP86_def2-TZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.74849228; Eh
15-Jul-2025	CH3_BP86_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.74849228; Eh
15-Jul-2025	CH3_BP86_def2-TZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.71025539; Eh
15-Jul-2025	CH3_BP86_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.71025539; Eh
15-Jul-2025	CH2_WB97X-D4_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.18409041; Eh
15-Jul-2025	CH2_revPBE0_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.15817897; Eh
15-Jul-2025	CH2_WB97X-D4_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.06330250; Eh
15-Jul-2025	CH2_WB97X-D4_def2-QZVPP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.06289744; Eh

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