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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Mar-2025	ethoxisulfuron_CONF1280_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1726.36702351; Eh
	27-Mar-2025	ethoxisulfuron_CONF1281_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1726.36747427; Eh
	27-Mar-2025	ethoxisulfuron_CONF1290_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1726.36685096; Eh
	27-Mar-2025	ethoxisulfuron_CONF1285_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1726.36801321; Eh
	22-May-2025	/34 34_OMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-660.4110979; Eh
	18-Mar-2025	tefuryltrione_CONF452_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2161.07020405; Eh
	9-Apr-2025	/clean surface_364	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.17344606; eV
	27-Mar-2025	opt_freq_neutral_1	Renningholtz, Tim	Orca; 6.0.1; RELEASE	Geometry optimization Minimum; Single point	DFT	def2-tzvpd	-464.04837433859279; -464.07931743311951; Eh; Eh
	27-Mar-2025	opt_freq_neutral_2	Renningholtz, Tim	Orca; 6.0.1; RELEASE	Geometry optimization Minimum; Single point	DFT	def2-tzvpd	-347.24469895126776; -347.26837066516481; Eh; Eh
	22-May-2025	/35 35_PhI_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1263.6765062; Eh

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