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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Apr-2025	/clean surface_846	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.41002522; eV
	9-Apr-2025	/clean surface_845	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.04236851; eV
	9-Apr-2025	/clean surface_842	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-423.33140817; eV
	9-Apr-2025	/clean surface_844	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.52909358; eV
	9-Apr-2025	/clean surface_843	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-421.66049046; eV
	22-May-2025	/100 100_PhI_add2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1242.307402; Eh
	22-May-2025	/100 100_PhI_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1242.3011421; Eh
	22-May-2025	/100 100_OMe_TS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP DEF2TZVPP	-905.9811229; Eh
	9-Apr-2025	/clean surface_828	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-423.34678350; eV
	9-Apr-2025	/clean surface_832	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.46704536; eV

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