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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-CH3+CH2CH3	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-549.28869141; eV
	9-Sep-2024	Product_2a_	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-968.788328845; Eh
	27-May-2024	SbW9_TiOO_OH-Si	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	GENECP	-
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CHCHCH3-TS2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-541.07907143; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-CHCHCH3-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-526.42984732; eV
	9-Sep-2024	/Mecanism_Fig_1 TS_II-IV	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) GENECP	-2772.39721112; Eh
	9-Sep-2024	/Mecanism_Fig_1 TS_VII-VIII	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GENECP	-2448.01217042; Eh
	9-Sep-2024	/Mecanism_Fig_1 TS_V-VI	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GENECP	-2772.40594491; Eh
	9-Sep-2024	NFSI-K	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-2214.90011040; Eh
	9-Sep-2024	NFSI	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1714.63168024; Eh

Results 1411-1420 of 2835 (Search time: 0.001 seconds).