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

Search

previous
1
...
2394
2395
2396
2397
2398
2399
2400
...
10563
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 fgacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1482.83286708; Eh
	9-Nov-2018	/vacuum/complexes fptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-562.491013128; Eh
	9-Nov-2018	/vacuum/complexes fincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1022.27810866; Eh
	12-Feb-2019	sa-AgPd-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-133.55381166; eV
	30-Sep-2021	/Water/TS_water ch3ph2-sch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-820.692783262; Eh
	9-Nov-2018	/vacuum/complexes ch3-nipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2133.97716676; Eh
	9-Nov-2018	/vacuum/complexes clznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-743.711707341; Eh
	9-Nov-2018	/vacuum/complexes coptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-575.932195767; Eh
	9-Nov-2018	/vacuum/complexes cofecl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1617.98443720; Eh
	9-Nov-2018	/vacuum/complexes coaucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-341.985464397; Eh

Results 23961-23970 of 105624 (Search time: 0.012 seconds).