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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	gas_sp2_ts_pdph32_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
3-Oct-2019	gas_sp2_ts_pdpme3_c_cis	Besora, Maria	-	Single point Structure	-	-	-
12-Feb-2019	sa-NiIr-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-254.34117307; eV
12-Feb-2019	sa-NiCd-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-246.82651468; eV
4-Jan-2022	LaLaLa	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
3-Oct-2019	THF_sp2_ts_pdpph3_s_cis_fromDMF	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-3967.33105612; Eh
3-Oct-2019	gas_sp2_ts_pdpph32_c_cis2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-5003.62127768; Eh
3-Oct-2019	thf_ts_pdpph32_sp2_s_nou_medium	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) 6-31G(D) SDD	-5003.64918176; Eh
3-Oct-2019	gas_sp2_ts_pdpph32_s_cis2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) 6-31G(D) SDD	-5003.59708064; Eh
3-Oct-2019	gas_sp2_ts_pdpph3_c_cis2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-

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