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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-CdFe-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-42.25706290; eV
	12-Feb-2019	sa-IrFe-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-407.07182644; eV
	4-Jan-2022	ErErEr	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
	3-Oct-2019	gas_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcfc	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.27403078; Eh
	3-Oct-2019	gas_sp2_ts_pdpme32_c_transnoulliu_fromDMF	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.27426381; Eh
	3-Oct-2019	gas_sp2_ts_pdpph3_s_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-3967.32119107; Eh
	3-Oct-2019	gas_sp2_ts_pdpme3_s_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.14847801; Eh
	3-Oct-2019	gas_sp2_ts_pdpme3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.14847803; Eh
	3-Oct-2019	gas_sp2_ts_pdpme3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
	29-Oct-2019	ts_a_to_am_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-3226.43404105; Eh

Results 24161-24170 of 104471 (Search time: 0.016 seconds).