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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2025	/TiO2(110)/CxHyO2-3/Acetic-acid/top_Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1128.64197819; eV
	15-Jul-2024	/Geom_Opt THF•ᐧᐧᐧTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-464.285077238; Eh
	15-Jul-2024	/Geom_Opt Ph•ᐧᐧᐧTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-464.055992667; Eh
	15-Jul-2024	/Geom_Opt THF•	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-231.808817935; Eh
	15-Jul-2024	/Geom_Opt Ph•	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-231.581066912; Eh
	15-Jul-2024	/Geom_Opt HCl	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-460.798002158; Eh
	26-Aug-2024	geom63_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1332389; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H8O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-319.14352045; eV
	25-Jun-2024	/Intermediates/Ni/100 C4H8O_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-318.82840036; eV
	18-Jun-2024	/Transition_states/Ru/0001 2314-2201+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-

Results 72301-72310 of 104297 (Search time: 0.05 seconds).