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

Search

previous
1
...
2749
2750
2751
2752
2753
2754
2755
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jun-2018	/12Enol_Acetol TS_12enol_acetol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1139.10834150; eV
	22-Jun-2018	/2Propenol_Propylene TS_2propenolH_2propenol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	PBE+U	-	-1132.05189141; eV
	22-Jun-2018	/13Enol_HP TS_13enol_HP	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1138.96901726; eV
	22-Jun-2018	/Gly_12Enol Gly_a	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1153.95046243; eV
	22-Jun-2018	/2Propanol_Propylene TS_2propanolH_2propanol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	PBE+U	-	-1140.72152055; eV
	22-Jun-2018	/13Proanediol_2Propenol TS_13propanediolH_13propanediol	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1147.13558883; eV
	22-Jun-2018	/Acrolein_2Propenol TS_2propenol_2propenolH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	PBE+U	-	-1132.05189141; eV
	8-May-2019	/ZnN4 ZnN4-clean	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-643.99192590; eV
	9-Nov-2018	/noDisp/complexes sin-ohniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-589.9604951; Eh
	9-Nov-2018	/noDisp/complexes sin-ohfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1580.5710111; Eh

Results 27511-27520 of 104508 (Search time: 0.016 seconds).