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NO3RR_Coverages

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Feb-2026	MnII-L3_dmso_2 complex opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-3201.53101118148561; Eh
	23-Feb-2026	MnII-L1_dmso_2 complex opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-3506.22513467552062; Eh
	23-Feb-2026	MnII-L3_dmso_3 complex opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-3754.88265562271908; Eh
	23-Feb-2026	znII complex tddft	Zlatar, Matija	Orca; 6.1.1; RELEASE	Single point	TDDFT	def2-tzvp(-f); cpcmeq	-8782.04757675055043; Eh
	23-Feb-2026	L2- opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-3501.41181078798127; Eh
	23-Feb-2026	L1- opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-1248.68320089038843; Eh
	23-Feb-2026	L3- opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-943.98841351516774; Eh
	13-Apr-2026	/Coadsorption/NO3_H2O/top no3_h2o_side_freq	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex	Single point	DFT	-	-83.83835576; eV
	13-Apr-2026	/NOx_adsorbates/NO2/Ag3/chelate no2_ag3_chelate_opt	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-65.10145403; eV

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