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
11-Apr-2025	N2	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-109.534473161; Eh
11-Apr-2025	DIPEA_HBr	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-2945.88840596; Eh
11-Apr-2025	E	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-1170.52606828; Eh
17-Jul-2025	IrIII_S1_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM06; TD-FC	GENECP	-2941.8552243; Eh
17-Jul-2025	IrIII_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM06	GENECP	-2941.8663176; Eh
17-Jul-2025	IrII_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06	GENECP	-2941.9725381; Eh
17-Jul-2025	D__m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM06	GENECP	-4886.1344443; Eh
17-Jul-2025	E_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM06	GENECP	-5117.5203123; Eh
17-Jul-2025	TS1_major_B3D3	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVP	-4379.1582318; Eh
17-Jul-2025	TS1_minor_B3D3	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVP	-4379.1556113; Eh

Results 11971-11980 of 12948 (Search time: 0.008 seconds).