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

Search

previous
1
...
2169
2170
2171
2172
2173
2174
2175
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jun-2018	/13Proanediol_2Propenol 2propenol_a	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1147.12812871; eV
	22-Jun-2018	/13Proanediol_2Propenol 13propanediol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1147.45050367; eV
	14-Jul-2015	radicalP7_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-236.226606168; Eh
	14-Jul-2015	radicalP4_1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.940628492; Eh
	22-Jun-2018	/HP_13Propanediol 13propanediolH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1147.78682405; eV
	22-Jun-2018	/HP_13Propanediol 13propanediol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1147.45050367; eV
	22-Jun-2018	/HP_13Propanediol HP	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1147.66429154; eV
	14-Jul-2015	radicalP7_1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-236.227237274; Eh
	14-Jul-2015	radicalP8_6	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.940881629; Eh
	14-Jul-2015	rS3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.945815632; Eh

Results 21711-21720 of 104508 (Search time: 0.012 seconds).