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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_808	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.46259159; eV
	9-Apr-2025	/clean surface_81	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.77286396; eV
	27-Mar-2025	azimsulfuron_CONF7_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1826.96512253; Eh
	27-Mar-2025	azimsulfuron_CONF5_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1826.96524330; Eh
	27-Mar-2025	azimsulfuron_CONF6_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1826.96513185; Eh
	22-May-2025	/12 12_2COOMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1196.2543357; Eh
	22-May-2025	/12 12_2COOMe_add2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1196.1850038; Eh
	22-May-2025	/12 12_COOMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1006.4457945; Eh
	22-May-2025	/12 12_2COOMe_TS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP DEF2TZVPP	-1196.1716163; Eh
	22-May-2025	/12 12_COOMe_TS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP DEF2TZVPP	-1006.3987399; Eh

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