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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Oct-2019	/Racemization/TMA_Cat/B97_D3/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-631.200246508; Eh
	1-Mar-2022	Pt-4O-2Ce3-29_30	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.33634974; eV
	27-Jun-2023	E-C1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1556.32989541; Eh
	3-Oct-2019	thf_set_Brpdpf32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3981.39443340; Eh
	3-Oct-2019	dmf_set_Brpdpf32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3981.39903775; Eh
	8-Oct-2019	/Decarboxylation/M06_2X/TS/After After	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311G(D,P)	-456.875749807; Eh
	3-Oct-2019	dmf_set_Ph	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) GEN	-231.577805232; Eh
	3-Oct-2019	thf_set_Me	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) GEN	-39.8470544207; Eh
	8-Oct-2019	/Racemization/TMA_Cat/Ensemble/PM6 Ensemble	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.307506495988; Eh
	8-Oct-2019	/Racemization/TMA_Cat/PM6/TS2 TS2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.298806546859; Eh

Results 32971-32980 of 104515 (Search time: 0.021 seconds).