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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	tskcn9attack_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-8521.81904603; Eh
	28-Aug-2024	tskcnattack_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D)	-2979.07408176; Eh
	28-Aug-2024	tsnacnattack	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D)	-2541.47658161; Eh
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C7-2H-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1472.56204268; eV
	20-Sep-2024	amide_out	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-516.435945987; Eh
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C4-C3allyl	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-3vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-2vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C7allyl-b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	tsc60cn_attack5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-4665.50826145; Eh

Results 77681-77690 of 104126 (Search time: 0.052 seconds).