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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	CH2_WB97X-D4_def2-QZVPP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-TZVP/C; def2/J	-39.18409041; Eh
15-Jul-2025	CH3_B2PLYP_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.76325550; Eh
15-Jul-2025	CH2_WB97X-D4_def2-QZVPP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.06330250; Eh
15-Jul-2025	CH3_B2PLYP_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.74849228; Eh
15-Jul-2025	CH3_B2PLYP_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.71025539; Eh
15-Jul-2025	CH3_B3LYP_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.71025539; Eh
15-Jul-2025	CH2_B3LYP_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.14430550; Eh
15-Jul-2025	CH2_B2PLYP_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.09086558; Eh
15-Jul-2025	CH2_B3LYP_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.06330250; Eh
15-Jul-2025	CH2_B2PLYP_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.06330250; Eh

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