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Browsing by Subject Differential Mobility Spectrometry

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Showing results 41 to 45 of 45 < previous

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Aug-2022	NicotinicAcid_MeOH_2c_Ehigh	Haack, Alexander	Orca; 5.0.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-665.08806251; Eh
	5-Aug-2022	NicotinicAcid_MeOH_3a	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization	-	def2-TZVPP	-784.56149397; Eh
	5-Aug-2022	NicotinicAcid_MeOH_3a_Ehigh	Haack, Alexander	Orca; 5.0.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-780.19702692; Eh
	5-Aug-2022	NicotinicAcid_MeOH_3d	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-784.56021603; Eh
	5-Aug-2022	NicotinicAcid_MeOH_3d_Ehigh	Haack, Alexander	Orca; 5.0.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-780.19299724; Eh

Showing results 41 to 45 of 45 < previous