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
15-Sep-2026	bi_rad	Apaloo-Messan, Edmond	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	b3lyp	CC-PVDZ GEN	-690.211678501; Eh
11-Apr-2025	A	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ LANL2DZ GEN	-4090.53258099; Eh
11-Apr-2025	TS1	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.52767785; Eh
11-Apr-2025	1aa	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-787.968492895; Eh
17-Jul-2025	C_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06	GENECP	-6507.8236108; Eh
17-Jul-2025	B_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06	GENECP	-3702.2718771; Eh
17-Jul-2025	D_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06	GENECP	-4885.9860787; Eh
22-Jul-2025	of_Cu2Cl4-sing_20250722194149	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5122.77251789456113; Eh
17-Jul-2025	III_m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UM062X	DEF2TZVP	-235.1806282; Eh
20-May-2025	TDDFT_PhSO2I	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-1077.5612642; Eh

Results 12081-12090 of 12948 (Search time: 0.009 seconds).