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
9-Nov-2018	/vacuum/ligands ph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-343.139808378; Eh
9-Nov-2018	/vacuum/ligands cnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-92.8629087021; Eh
1-Sep-2023	D1-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-2245.3596462; Eh
3-Oct-2019	DMF_sp2_ts_pdpme3_s_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.15736897; Eh
30-Apr-2019	c5-p	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2537.5899473; Eh
3-Oct-2019	DMF_sp2_ts_pdpph32_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
3-Oct-2019	DMF_sp2_ts_pdpph3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-3967.33339188; Eh
30-Apr-2019	TS_c2x-c3-p	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2537.5329593; Eh
3-Oct-2019	DMF_sp2_ts_pdpf32_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01532802; Eh
3-Oct-2019	DMF_sp2_ts_pdpf3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3572.02172592; Eh

Results 7511-7520 of 13266 (Search time: 0.006 seconds).