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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Feb-2025	Fe4-SKprotonated-O_-6_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.20829475; Eh
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2CH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-549.88701611; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-C3H8-TS2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-548.88685642; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-TSB-C	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-477.05710771; eV
	31-Mar-2025	/CASSCF_Calculations_on_XII_reduced_species Mo2H_Trip_CASSCF_12_12	Puiggalí I Jou, Jordi	Molcas; 23.10	Single point	CASSCF	LANL2DZ 6-31G	-
	13-May-2025	tpTS3-4N_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.62582008; Eh
	18-Dec-2025	mo6-h2o-Obridge	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-1991.70013279; Eh
	18-Dec-2025	I3-Oterminal	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-1991.46905461; Eh
	18-Dec-2025	TS2-Oterminal	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP GEN	-1991.41760538; Eh
	17-Feb-2025	Fe4-SK-O_-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-6999.75496445; Eh

Results 1711-1720 of 2835 (Search time: 0.001 seconds).