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
20-May-2025	CH3I_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-335.7389652; Eh
20-May-2025	CH3CH3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-79.8680114; Eh
20-May-2025	CH3I_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-336.28753423; Eh
16-Jul-2025	spx_NH3BH2Cl_20250715235547	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-543.02581639743528; Eh
16-Jul-2025	spx_NH2BH2_20250715235542	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-82.09935232700080; Eh
20-May-2025	TSre_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-1591.4725357; Eh
20-May-2025	TStm_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1579.9148672; Eh
20-May-2025	TStm	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G* SDD GENECP*	-965.193280601; Eh
20-May-2025	BrAuPMe3_def2	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-3166.96426648; Eh
20-May-2025	E2_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-3729.35446658; Eh

Results 12141-12150 of 12842 (Search time: 0.01 seconds).