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

Search

previous
1
...
128
129
130
131
132
133
134
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2019	CP-1Pd-i38	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1104.29612697; eV
	6-May-2019	CP-1Pd-i31	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1112.20715477; eV
	6-May-2019	CP-1Pd-i04	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1087.67676991; eV
	21-Jun-2019	/B2O4(C2H4)2 TS3C-OCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1289.40171757; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Int2_l Int2_l	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-311G**	-1691.31771559; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Int1/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311G**	-1502.732974; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-188.641138787; Eh
	21-Jun-2019	/B2O4(C2H4)2 TS4CsO_Bafter	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.45827704; Eh
	21-Jun-2019	/B2O4(C2H4)2 Int3Ni_B_CCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.45037701; Eh
	21-Jun-2019	/B2O4(C2H4)2 TS3CsB-C	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1289.41671489; Eh

Results 1301-1310 of 104079 (Search time: 0.004 seconds).