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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2020	i341107	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-173.52909397; eV
	8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/No_CO2/FC_Alter FC_Alter	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2026.92621103; Eh
	8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/No_Cat No_Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-456.726372899; Eh
	8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/No_CO2/Scan_Alter Scan_Alter	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31G(D)	-2026.33463047; Eh
	4-Dec-2019	6	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1244.28978604; Eh
	4-Dec-2019	THF	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RM062X	6-31G* 6-31+G* GEN*	-232.354886050; Eh
	26-Nov-2019	Methane	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	DFT	-	-24.05681734; eV
	21-Apr-2021	_Fe1_CO_TS2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1970.03929185; eV
	30-Jun-2020	i342116	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-180.63523886; eV
	30-Jun-2020	i34110f	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-172.41586837; eV

Results 33001-33010 of 104515 (Search time: 0.021 seconds).