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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-C3H6-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-541.32710436; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-CHCH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-534.97745476; eV
	29-Oct-2025	/S9H/S9H_sp ts_f9_1ts2o_2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4006.4134001; Eh
	29-Oct-2025	/S9H/S9H_sp f9_1int1o_3	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4006.4180193; Eh
	27-Aug-2025	HOBF3K	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-1000.39294098; Eh
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-CHCH2CH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-534.71053014; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CHCHCH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-541.55933298; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-H2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-486.08435724; eV
	9-Sep-2024	/Mecanism_Fig_1 Int_VIII	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D,P) GENECP	-1568.14120615; Eh
	9-Sep-2024	/Mecanism_Fig_1 Int_V	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-2772.44996548; Eh

Results 1541-1550 of 2835 (Search time: 0.001 seconds).