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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jan-2022	/Isomerization/opt/Single_Points TS1_iso_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2755.4095666; Eh
	9-Nov-2018	/water/metal_frag aq-PdHPH32b3lyp_new2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-814.7048827; Eh
	9-Nov-2018	/water//water complexes aq-bpinauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-732.9953249; Eh
	9-Nov-2018	/water//water complexes aq-brfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1057.8616128; Eh
	9-Nov-2018	/water//water complexes aq-brptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-632.4147753; Eh
	9-Nov-2018	/vacuum/complexes imidazolauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-705.006712677; Eh
	9-Nov-2018	/water//water complexes aq-brmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-343.3544509; Eh
	9-Nov-2018	/water//water complexes aq-bralcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1636.8706001; Eh
	9-Nov-2018	/vacuum/complexes imidazolalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1849.52878386; Eh
	13-Apr-2021	NiO(100)-3x3-CH2CH2CH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-804.92400306; eV

Results 14441-14450 of 104583 (Search time: 0.011 seconds).