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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	CH4_CCSDT_aug-cc-pVQZ_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-40.21627728; Eh
15-Jul-2025	CH4_CCSDT_aug-cc-pVTZ_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-40.21364776; Eh
15-Jul-2025	CH4_CCSDT_aug-cc-pVQZ_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-40.42712213; Eh
15-Jul-2025	CH4_CCSDT_aug-cc-pVTZ_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-40.42712213; Eh
15-Jul-2025	CH4_CCSDT_aug-cc-pVTZ_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-40.42706806; Eh
15-Jul-2025	CH4_CCSDT_aug-cc-pVQZ_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-40.42706806; Eh
15-Jul-2025	CH3_revPBE0_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.84308980; Eh
15-Jul-2025	CH3_M062X_aug-cc-pVDZ_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; def2-TZVP/C; def2/J	-39.81078788; Eh
15-Jul-2025	CH3_PWPB95_def2-QZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.77239564; Eh
15-Jul-2025	CH3_M062X_aug-cc-pVDZ_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.74849228; Eh

Results 291-300 of 510 (Search time: 0.001 seconds).