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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	CH_CCSDT_aug-cc-pV5Z_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-38.38291334; Eh
15-Jul-2025	CH2_c-1_m2_53350282_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.04686972; Eh
15-Jul-2025	CH2_c+1_m2_53350284_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-38.67428067; Eh
15-Jul-2025	CH4_M062X_aug-cc-pVDZ_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; def2-TZVP/C; def2/J	-40.48429047; Eh
15-Jul-2025	CH4_PWPB95_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-40.43947727; Eh
15-Jul-2025	CH4_r2SCAN-3C_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-40.42712213; Eh
15-Jul-2025	CH4_r2SCAN-3C_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-40.42706806; Eh
15-Jul-2025	CH4_PWPB95_def2-QZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-40.42712213; Eh
15-Jul-2025	CH4_PWPB95_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-40.42706806; Eh
15-Jul-2025	CH4_CCSDT_CBSTQ_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	def2-TZVP/C; def2/J	-40.21364776; Eh

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