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
16-Jul-2025	spx_I-3a-muNCR-syn_20250715235055	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.73663937911533; Eh
16-Jul-2025	spx_TS-2a-muNCR_new_20250715235111	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.68389772637693; Eh
16-Jul-2025	spx_I-3a_irc-f_20250715235045	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.70050473378978; Eh
16-Jul-2025	spx_TS-1a-re_20250715235105	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.66894454892827; Eh
16-Jul-2025	spx_I-4a-i_20250715235100	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5745.62132111167739; Eh
20-May-2025	IAuPMe3	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-608.435193376; Eh
20-May-2025	IAuPPh3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1468.3371936; Eh
20-May-2025	TSA2_Me	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G* SDD GENECP*	-688.195335890; Eh
20-May-2025	IAuPMe3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-892.9099746; Eh
20-May-2025	CH3I	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-51.3347830573; Eh

Results 12131-12140 of 12842 (Search time: 0.009 seconds).