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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-NiCo-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-259.96201337; eV
	3-Oct-2019	water_sp2_ts_pdpme3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.15759029; Eh
	9-Nov-2018	/noDisp/complexes sin-ncsnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-772.010073; Eh
	9-Nov-2018	/vacuum/complexes fenilclmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1955.91122104; Eh
	9-Nov-2018	/vacuum/complexes chch2mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1342.65133603; Eh
	9-Nov-2018	/vacuum/complexes cchZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2425.21926940; Eh
	9-Nov-2018	/vacuum/complexes fenilclalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2314.61532553; Eh
	8-May-2019	/CoN4-OH CoN4-OH-CO2H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-686.65450324; eV
	12-Feb-2019	sa-IrNi-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-411.49595410; eV
	4-Jan-2022	/C-C_bond_formation/opt TS2_E	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-3100.21215697; Eh

Results 23571-23580 of 103928 (Search time: 0.012 seconds).