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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-May-2025	/77 77_rad	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-990.4655053; Eh
19-Mar-2025	clomeprop_CONF26_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1744.45293492; Eh
19-Mar-2025	clomeprop_CONF27_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1744.45285760; Eh
19-Mar-2025	clomeprop_CONF28_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1744.45244457; Eh
19-Mar-2025	clomeprop_CONF24_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1744.45297033; Eh
19-Mar-2025	clomeprop_CONF29_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1744.45180571; Eh
19-Jan-2026	pt_constant_potential_h_1_top_1_004	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-75.32313608; eV
23-Mar-2025	ametryn_CONF15_water	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1025.28929401; Eh
23-Mar-2025	ametryn_CONF12_water	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1025.28928753; Eh
23-Mar-2025	ametryn_CONF6_water	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1025.28967166; Eh

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