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

Search

previous
1
...
157
158
159
160
161
162
163
...
1236
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Jan-2024	I-radical-water	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	GENECP	-295.785336; Eh
	8-Jan-2024	iodide-water	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-295.9938764; Eh
	8-Jan-2024	I2-water	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-591.6341141; Eh
	25-Dec-2023	18-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS-fw_ScanSO_0e1_	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2272.01770641; Eh
	25-Dec-2023	20-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3_bk-C2-F	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.86221840; Eh
	25-Dec-2023	22-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3_fw	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.90861438; Eh
	25-Dec-2023	21-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.85863980; Eh
	25-Dec-2023	23-MECP_Az_4Ph_singlet-freq	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.90631703; Eh
	25-Dec-2023	24-MECP_Az_4Ph_triplet-freq	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.90634811; Eh
	25-Dec-2023	19-Sub_4Ph_Enyne	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-385.829585817; Eh

Results 1591-1600 of 12354 (Search time: 0.004 seconds).