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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-H2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-499.53353076; eV
	29-Oct-2025	/S9H/S9H_opt ts_f9_1ts1n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-4005.85300211; Eh
	13-May-2025	eMECP4-5_singlet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D) GENECP	-2355.32276979; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1210.67944616; eV
	27-Aug-2025	PhO2S-F	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-879.757912644; Eh
	27-Aug-2025	PhO2S-OH	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-855.728945260; Eh
	27-Aug-2025	nfsi-k	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-1714.32969791; Eh
	31-Mar-2025	/P2W15Mo3_XII Mo2H_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.36069653; Eh
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-sn-C3N4-CHCH2CH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-549.73943818; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CH2CH2CH3-TS2-1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-549.27832400; eV

Results 1611-1620 of 2835 (Search time: 0.001 seconds).