ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
517
518
519
520
521
522
523
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water/metal_frag aq-snme3b3lyp_noNe	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-122.9494048; Eh
	9-Nov-2018	/vacuum/complexes henbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-283.619443253; Eh
	9-Nov-2018	/water/ligands aq-nhcb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-226.1957144; Eh
	9-Nov-2018	/water/ligands aq-nh3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-56.5626101; Eh
	9-Nov-2018	/water/ligands aq-ncsb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-491.2041853; Eh
	9-Nov-2018	/noDisp/complexes sin-h2fecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1505.9768256; Eh
	9-Nov-2018	/noDisp/complexes sin-cnfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1597.6115115; Eh
	3-Oct-2019	water_sp2_ts_pdpme32_c_transnoulliu_fromTHF	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.29269784; Eh
	9-Nov-2018	/noDisp/complexes sin-h2oincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-998.5466187; Eh
	9-Nov-2018	/noDisp/complexes sin-bpinauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-732.9702207; Eh

Results 5191-5200 of 12842 (Search time: 0.005 seconds).