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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2019	/pm6/toluene tmabr	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m8-m-ZnZrOx-vac-ss-4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.25179676; eV
	24-Apr-2020	Pd111_Bsub-ac06	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.71771595; eV
	24-Apr-2020	mech_clean_h2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-199.62004505; eV
	24-Apr-2020	mech_clean_hh	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-199.61990837; eV
	24-Jul-2019	/m062x/propylene_carbonate propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-381.698674101; Eh
	24-Jul-2019	/m062x/propylene_carbonate hemicarbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-2956.02339262; Eh
	24-Jul-2019	/m062x/propylene_carbonate propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-193.083415209; Eh
	24-Jul-2019	/m062x/propylene_carbonate tmabr	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-2788.55412635; Eh
	24-Jul-2019	/m062x/propylene_carbonate ts1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311+G(D,P)	-2955.97413196; Eh

Results 33121-33130 of 104515 (Search time: 0.058 seconds).