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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt2-C3N4 Pt2-C3N4-CH2CH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-539.73037238; eV
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.54119417; Eh
	13-May-2025	ibInt4ON_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2433.97990162; Eh
	13-May-2025	tbInt4N_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2433.96138286; Eh
	29-Oct-2025	/S9/S9_sp s9_ts1o_2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4005.9466617; Eh
	17-Jul-2025	/Pt2-C3N4 Pt2-C3N4-CH2CH2CH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-540.49468234; eV
	17-Jul-2025	/Pt2-C3N4 Pt2-C3N4-CH2CH2CH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-540.62659298; eV
	29-Oct-2025	/S9/S9_sp s9_ts1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4005.946873; Eh
	17-Jul-2025	/Pt2-C3N4 Pt2-CH2CH2CH3-TS2-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-540.21557693; eV
	9-Sep-2024	/Mec_Figure2_S8-F_anion f8-int4	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3706.94702285; Eh

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