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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Aug-2018	/gas_opt h2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-6.76650618; eV
	30-Oct-2023	/Opt III_c16	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41216505; Eh
	30-Oct-2023	/Opt IV_c15	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41648385; Eh
	1-Jul-2023	pristine-3xN6-Pt-4xN6-8.89_22	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1966.97870602; eV
	1-Jul-2023	pristine-3xN6-Pt-4xN6-7.41_15	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1966.97732361; eV
	1-Jul-2023	pristine-3xN6-Ru-4xN6-6.06_09	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1968.13108562; eV
	1-Jul-2023	pristine-3xN6-Ru-4xN6-4.65_04	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1968.64484255; eV
	22-Aug-2018	/gas_opt h2o	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-14.22269730; eV
	22-Aug-2018	/gas_opt nh3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-19.53534429; eV
	22-Aug-2018	/gas_opt oh	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-7.08120005; eV

Results 30221-30230 of 103542 (Search time: 0.019 seconds).