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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-May-2025	/10 10_2COOMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-981.8579848; Eh
	22-May-2025	/1 1_tBuI_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1213.5721961; Eh
	22-May-2025	/1 1_rad	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD; UPBE1PBE; UM062X	DEF2SVP DEF2TZVPP	-757.89866; Eh
	22-May-2025	/1 1_TMA_add2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-932.3369957; Eh
	22-May-2025	/1 1_TMA_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-932.3985086; Eh
	22-May-2025	/1 1_tBuI_TS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP DEF2TZVPP	-1213.5270226; Eh
	22-May-2025	/1 1_TMA_TS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP DEF2TZVPP	-932.3382486; Eh
	27-Mar-2025	azimsulfuron_CONF31_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1826.99197565; Eh
	27-Mar-2025	azimsulfuron_CONF33_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1826.99212287; Eh
	9-Apr-2025	/clean surface_850	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.32142549; eV

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