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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Dec-2025	TS2-Oterminal	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP GEN	-1991.63201482; Eh
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-C3H6-TS_(π_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-541.15114255; eV
	9-Jun-2025	ss4-2H-e	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-3589.11425596; Eh
	9-Jun-2025	ss4-2H-2e	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-3589.25700493; Eh
	13-May-2025	ipInt5O_singlet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.76308269; Eh
	13-May-2025	tpInt5O_singlet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.75994464; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CH2CHCH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1268.14964151; eV
	27-Aug-2025	/Mechanism_B fig2_int_I	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-1534.42831691; Eh
	31-Mar-2025	/P2W15Mo3_XII Mo0H_sept	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.30762591; Eh
	31-Mar-2025	/P2W15Mo3_XII Mo1H_2_sept	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.31281272; Eh

Results 1871-1880 of 2835 (Search time: 0.002 seconds).