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Browsing by Author Petersen, Thorben

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Showing results 1 to 4 of 4

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2022	CaB6_CAS+MRCI	Petersen, Thorben	Orca; 5.0.3; RELEASE	Single point	CASSCF; casscf; mrci	CC-PVQZ; AUTOAUX	-
	30-Jun-2022	CaB6_RHF	Petersen, Thorben	Orca; 5.0.3; RELEASE	Single point	RHF	CC-PVQZ	-152.50242481; Eh
	30-Jun-2022	YbB6_CAS+MRCI	Petersen, Thorben	Orca; 5.0.3; RELEASE	Single point	CASSCF; casscf; mrci	CC-PVQZ; AUTOAUX	-
	30-Jun-2022	YbB6_RHF	Petersen, Thorben	Orca; 5.0.3; RELEASE	Single point	RHF	CC-PVQZ	-153.56587464; Eh

Showing results 1 to 4 of 4