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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Mar-2025	bensulfuron_CONF522_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1764.53455646; Eh
	27-Mar-2025	bensulfuron_CONF525_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1764.53471292; Eh
	22-May-2025	/16 16_TMA_add2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-715.7507272; Eh
	18-Mar-2025	tolpyralate_CONF1017_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2001.98615735; Eh
	9-Apr-2025	/clean surface_707	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.29896043; eV
	27-Mar-2025	bensulfuron_CONF519_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1764.53468462; Eh
	27-Mar-2025	bensulfuron_CONF520_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1764.53431340; Eh
	27-Mar-2025	bensulfuron_CONF518_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1764.52947414; Eh
	27-Mar-2025	bensulfuron_CONF521_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1764.53400308; Eh
	9-Apr-2025	/clean surface_702	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-423.15139109; eV

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