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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-C3H8-TS1-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-538.94647436; eV
	13-May-2025	iHCH33	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-158.467606919; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_Mo-O(H)-Wbelt_Wbelt-O(H)-Wbelt_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53072507; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_Mo-O(H)-Wbelt_Wbelt-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53679390; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_2_Wbelt-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.52492216; Eh
	13-May-2025	ibTS3-4ON_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2433.95172595; Eh
	13-May-2025	tbInt4ON_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2433.96912181; Eh
	13-May-2025	ibTS3-4N_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2433.95484148; Eh
	17-Jul-2025	/Pt2-C3N4 Pt2-C3N4-C3H8-TS1-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-539.00298483; eV
	17-Jul-2025	/Pt2-C3N4 Pt2-C3N4-CH2CH2CH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-539.65863949; eV

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