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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2024	/Single-Point_SI_Additional ³TS_s13_c1	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ DEF2TZVP GENECP	-5046.2720215; Eh
	15-Jul-2024	/Single-Point_SI_Additional ³I_s2	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ DEF2TZVP GENECP	-4813.7653247; Eh
	15-Jul-2024	/Single-Point_SI_Additional ³TS_s13	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ DEF2TZVP GENECP	-5046.2744327; Eh
	15-Jul-2024	/Single-Point_SI_Additional ³TS_s11	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ DEF2TZVP GENECP	-4348.5282951; Eh
	15-Jul-2024	/Single-Point_SI_Additional ³TS_s12	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ DEF2TZVP GENECP	-4348.5245549; Eh
	5-Sep-2023	/Adsorptions/Cu-Zn₄ZrOx-b CO-Cu-Zn₄ZrOx-b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1753.31868787; eV
	19-Mar-2026	/SiTaW Si01Ta01W02O13-0H-iso-1	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.72344369; Eh
	18-Mar-2026	/SiMo Si01Mo03O13-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.52486509; Eh
	19-Mar-2026	/Nb Nb16O49-7H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-23.15558296; Eh
	26-Aug-2024	geom18_w11_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-841.2014804; Eh

Results 55381-55390 of 104126 (Search time: 0.038 seconds).