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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2023	Me3Si+_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-408.35673937; Eh
24-Jul-2023	4_F-_at_phos_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1466.45673023; Eh
24-Jul-2023	4_F-_at_phos_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1467.32651666; Eh
24-Jul-2023	4_F-_at_phos_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1467.40049944; Eh
24-Jul-2023	4_F-_at_phos_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1467.32651962; Eh
24-Jul-2023	4_DHP-pos4_ylidene_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-553.07016933; Eh
24-Jul-2023	DBU_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-460.70661355; Eh
24-Jul-2023	DBU_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-461.12939917; Eh
24-Jul-2023	DBU_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-461.12935554; Eh
24-Jul-2023	Me3SiH_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-409.21122494; Eh

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