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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jan-2022	CeErEr	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
	3-Oct-2019	THF_sp2_ts_pdph3_c_trans2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3274.19211695; Eh
	3-Oct-2019	THF_sp2_ts_pdph3_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3274.17685038; Eh
	9-Nov-2018	/vacuum/complexes nchtame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-309.860693341; Eh
	9-Nov-2018	/vacuum/complexes htame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-217.241281719; Eh
	9-Nov-2018	/vacuum/complexes iconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-439.672156265; Eh
	9-Nov-2018	/vacuum/complexes inbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-292.402010141; Eh
	9-Nov-2018	/vacuum/complexes iptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-630.154084902; Eh
	9-Nov-2018	/vacuum/complexes nchoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-408.914733619; Eh
	16-Jan-2026	/FG_dataset/amidines/au/111 au-4aZ6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-241.13317293; eV

Results 24071-24080 of 104471 (Search time: 0.026 seconds).