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

Search

previous
1
...
2161
2162
2163
2164
2165
2166
2167
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes xek_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-43.6834177187; Eh
	9-Nov-2018	/vacuum/complexes tiofenofecl3-bai_newfix3freq	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g; sdd*	-2057.81825186; Eh
	9-Nov-2018	/vacuum/complexes xecrh2o5trip_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g; sdd*	-484.182284328; Eh
	9-Nov-2018	/vacuum/complexes orhh2o5_new2_fix2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-567.694632686; Eh
	9-Nov-2018	/vacuum/complexes ofenoyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-649.685650761; Eh
	9-Nov-2018	/vacuum/complexes ofenosnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-352.928997494; Eh
	9-Nov-2018	/vacuum/complexes xehgi2_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	sdd	-191.993872548; Eh
	9-Nov-2018	/noDisp/ligands sin-nchb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-93.4261843; Eh
	9-Nov-2018	/noDisp/ligands sin-cob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-113.3152256; Eh
	6-Aug-2020	/freq/intermediates/Ag/CI hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-108.50590111; eV

Results 21631-21640 of 103542 (Search time: 0.012 seconds).