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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Sep-2026	/Pt-C3N4-VASP-PBE Pt1-C3N4-C	Pan, Jie	vasp; 6.3.2; 27Jun22 (build Oct 21 2022 12:58:47) complex	Single point	DFT	-	-478.53305948; eV
	9-Sep-2026	/Pt-C3N4-S(N)-Gaussian-UB3LYP Pt1-C3N4-S(N)-CH2CH2CH3-TS1-1	Pan, Jie	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G* GENECP*	-2750.31623611; Eh
	9-Sep-2026	/Pt-C3N4-S(C)-Gaussian-B3LYP Pt1-C3N4-S(C)-CH2CHCH3-C2	Pan, Jie	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G* GENECP*	-2768.17226534; Eh
	9-Sep-2026	/Pt-C3N4-Gaussian-B3LPY Pt-C3N4-CH2CHCH3-C2	Pan, Jie	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G* GENECP*	-2408.17786726; Eh
	9-Sep-2026	/Pt-C3N4-S(N)-Gaussian-UB3LYP Pt1-C3N4-S(N)-C3H6	Pan, Jie	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G* GENECP*	-2750.35557429; Eh
	9-Sep-2026	/Pt-C3N4-S(N)-Gaussian-UB3LYP Pt1-C3N4-S(N)	Pan, Jie	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G* GENECP*	-2632.35827307; Eh
	9-Sep-2026	/Pt-C3N4-S(C)-VASP-PBE Pt1-C3N4-S(C)-C3H8-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-530.85340233; eV
	9-Sep-2026	/Pt-C3N4-S(N)-VASP-PBE Pt1-C3N4-S(N)-C3H8-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-531.08604165; eV
	9-Sep-2026	/Pt-C3N4-S(N)-VASP-PBE C3N4-S(N)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-470.22395125; eV
	9-Sep-2026	/Pt-C3N4-S(C)-Gaussian-B3LYP Pt1-C3N4-S(C)-C3H8-TS2	Pan, Jie	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G* GENECP*	-2768.14579201; Eh

Results 2921-2930 of 2966 (Search time: 0.001 seconds).