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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	CH_WB97X-D4_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-38.51283192; Eh
15-Jul-2025	CH_WB97X-D4_def2-QZVPP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-38.38291255; Eh
15-Jul-2025	CH_WB97X-D4_def2-QZVPP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-38.38279298; Eh
15-Jul-2025	CH_M06-2X_6-311+Gdp_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	6-311+G(d,p); def2-TZVP/C; def2/J	-38.46959333; Eh
15-Jul-2025	CH_M06-2X_6-311+Gdp_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-38.38291306; Eh
15-Jul-2025	CH_M062X_aug-cc-pVDZ_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-38.38291255; Eh
15-Jul-2025	CH_M06-2X_6-311+Gdp_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-38.38291270; Eh
15-Jul-2025	CH_M062X_aug-cc-pVDZ_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-38.38279298; Eh
15-Jul-2025	CH_CCSDT_aug-cc-pVQZ_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-38.28395463; Eh
15-Jul-2025	CH_CCSDT_aug-cc-pVQZ_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-38.38291334; Eh

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