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

Search

previous
1
2
3
4
5
6
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Apr-2017	/B3LYP TS2_without_OPh_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2010.08629025; Eh
	18-Apr-2017	/B3LYP TS2_adduct_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2479.40219673; Eh
	18-Apr-2017	/B3LYP TS-iso2_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1616.74586737; Eh
	18-Apr-2017	/M06-2X TS3_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	LanL2DZ; 6-311G**	-1155.21478182; Eh
	18-Apr-2017	/M06-2X TS_form_adduct	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311G**	-1055.75535495; Eh
	18-Apr-2017	/B3LYP TS-iso1_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1423.27042092; Eh
	18-Apr-2017	/B3LYP Na	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	-	-162.186364377; Eh
	18-Apr-2017	/B3LYP TS2_adduct_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2018.25410956; Eh
	18-Apr-2017	/B3LYP-D3 TS2_without_OPh_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1548.97918365; Eh
	18-Apr-2017	/B3LYP-D3 TS-iso1_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1423.31432891; Eh

Results 31-40 of 57 (Search time: 0.001 seconds).