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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Apr-2025	/clean surface_348	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-423.54434533; eV
	27-Mar-2025	opt_freq_neutral_7	Renningholtz, Tim	Orca; 6.0.0; RELEASE	Geometry optimization Minimum; Single point	DFT	def2-tzvpd	-1095.61562490185656; -1095.66510972190827; Eh; Eh
	27-Mar-2025	opt_freq_neutral_12	Renningholtz, Tim	Orca; 6.0.0; RELEASE	Geometry optimization Minimum; Single point	DFT	def2-tzvpd	-421.09541099793120; -421.11799018399000; Eh; Eh
	27-Mar-2025	opt_freq_anion_7	Renningholtz, Tim	Orca; 6.0.0; RELEASE	Geometry optimization Minimum; Single point	DFT	def2-tzvpd	-1095.07146919768888; -1095.13497450620343; Eh; Eh
	27-Mar-2025	opt_freq_neutral_2	Renningholtz, Tim	Orca; 6.0.0; RELEASE	Geometry optimization Minimum; Single point	DFT	def2-tzvpd	-347.23725280650046; -347.25970455086167; Eh; Eh
	27-Mar-2025	opt_freq_anion_8	Renningholtz, Tim	Orca; 6.0.0; RELEASE	Geometry optimization Minimum; Single point	DFT	def2-tzvpd	-574.26254752383022; -574.30844492681069; Eh; Eh
	27-Mar-2025	opt_freq_anion_13	Renningholtz, Tim	Orca; 6.0.0; RELEASE	Geometry optimization Minimum; Single point	DFT	def2-tzvpd	-418.32574041134478; -418.34613650737430; Eh; Eh
	27-Mar-2025	opt_freq_anion_12	Renningholtz, Tim	Orca; 6.0.0; RELEASE	Geometry optimization Minimum; Single point	DFT	def2-tzvpd	-420.54511024614141; -420.56602229045563; Eh; Eh
	18-Mar-2025	tefuryltrione_CONF132_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2161.07045620; Eh
	18-Mar-2025	tefuryltrione_CONF126_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2161.07166533; Eh

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