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

Search

previous
1
...
1165
1166
1167
1168
1169
1170
1171
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-h2aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1517.566464; Eh
	8-Nov-2018	/water/complexes aq-fincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1022.2929817; Eh
	8-Nov-2018	/water/complexes aq-fhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-276.5198739; Eh
	31-Aug-2016	t21	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-2814.25124320; Eh
	22-Jun-2018	/1Propanol_Propylene TS_1Propanol_Propylene	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1139.48306679; eV
	22-Jun-2018	/PG_2Propenol TS_PGb_2Propenol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Improved Dimer Method	PBE+U	-	-1146.03510668; eV
	8-May-2017	Pt-5-21	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-313.58898231; eV
	8-May-2017	gas-2211	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	-	-	-30.95853838; eV
	8-May-2017	gas-2214	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	-	-	-29.34786379; eV
	23-Jul-2018	/1butyne/Pd/111/9H C4H7TtoC4H8T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-330.03170247; eV

Results 11671-11680 of 104079 (Search time: 0.011 seconds).