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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Mar-2025	bensulfuron_CONF466_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1764.50226671; Eh
27-Mar-2025	bensulfuron_CONF468_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1764.50382413; Eh
27-Mar-2025	bensulfuron_CONF467_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1764.50380281; Eh
27-Mar-2025	bensulfuron_CONF462_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1764.50384655; Eh
9-Apr-2025	/clean surface_640	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.92237119; eV
9-Apr-2025	/clean surface_64	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.24998881; eV
22-May-2025	/2 2_PhI_add2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1173.9553505; Eh
18-Mar-2025	tembotrione_CONF32_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2266.90346213; Eh
9-Apr-2025	/clean surface_634	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-423.00456136; eV
9-Apr-2025	/clean surface_636	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.74575271; eV

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