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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Apr-2019	/Epimerization_of_the_3R_S_center EpiI2_CisDD_to_TransDU_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1098.99226409; Eh
7-Apr-2019	/Catalytic_cycle_4 I3_Re_Down_Cis_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1282.12981795; Eh
19-Sep-2018	/0_electrons/2_H+/Mo2O2S8H2 BA1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.89854356; Eh
19-Sep-2018	/0_electrons/2_H+/Mo2O2S8H2 BB1	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.87843809; Eh
19-Sep-2018	/0_electrons/2_H+/Mo2O2S8H2 BB8	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.90837916; Eh
19-Sep-2018	/0_electrons/2_H+/Mo2O2S8H2 BB2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.90722986; Eh
3-Oct-2019	DMF_sp2_ts_pdpme32_c_transnoulliu_calcall	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.28360719; Eh
12-Dec-2018	ts-H-CO2SeK	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-160.47966170; eV
22-Jul-2018	/ADF/ADF_P1/Product Product	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
22-Dec-2021	/MainMechanism/Hf Int3	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-19.48121613; Eh

Results 25811-25820 of 103928 (Search time: 0.014 seconds).