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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ni NiRu-Ni-C1-C6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1534.52078720; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ni NiRu-Ni-C3-C4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1534.57621029; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ni NiRu-Ni-C1-C6-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1532.97374067; eV
	26-Aug-2025	/funcionais/b2plyp/intermediario_OH opt_intermediario_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pVTZ; aug-cc-pVTZ/C	-2556.23659599; Eh
	26-Aug-2025	/funcionais/b2plyp/SH opt_SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pVTZ; aug-cc-pVTZ/C	-398.65102308; Eh
	26-Feb-2025	/test_calculations/T250 Mo06O20_0H	Junkers, Laura S.	AMS; 2021.101; r94406	Frequencies	PBE	-	-227.692166; eV
	26-Aug-2025	/bases/cc_pvtz_d3bj/intermediario_OH opt_intermediario_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	cc-pvtz	-2557.06468305; Eh
	26-Aug-2025	/bases/cc_pvtz_d3bj/Cl2 opt_se-met_2Cl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	cc-pvtz	-3401.97453059; Eh
	26-Aug-2025	/bases/cc_pvtz_d3bj/SH2 opt_se-met_2SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	cc-pvtz	-3279.12296285; Eh
	26-Aug-2025	/bases/cc_pvtz_d3bj/SH opt_SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	cc-pvtz	-398.85274598; Eh

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