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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Apr-2026	/NOx_adsorbates/NO2/Ag1/noo no2_ag1_noo_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	-	-63.18106069; eV
	13-Apr-2026	/NOx_adsorbates/NO2/Ag1/noo no2_ag1_noo_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	-	-63.21365146; eV
	13-Apr-2026	/NOx_adsorbates/NO2/Ag1/inter no2_ag1_inter_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	-	-63.68096586; eV
	13-Apr-2026	/NOx_adsorbates/NO2/Ag1/atop no2_ag1_atop_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	-	-63.65493768; eV
	8-Apr-2026	/optimization_TS tsopt_I2na_to_I3	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.77075270785917; Eh
	8-Apr-2026	/optimization_TS tsopt_I2_to_I2na	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.77084746895923; Eh
	8-Apr-2026	/optimization_TS tsopt_I1_to_I2	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.73891493809413; Eh
	8-Apr-2026	/optimization_TS tsopt_I3_to_I4	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.77276457169626; Eh
	8-Apr-2026	/optimization_TS tsopt_I4_I4na	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.76664372839900; Eh
	13-Apr-2026	/Surfaces_H/Ag1/1H/inter2 ag1_1h_inter-alternative_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	-	-47.03635479; eV

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