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	alkene_triplet_noneq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	CC-PVDZ GEN	-795.7670124; Eh
15-Sep-2026	alkene_triplet	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	b3lyp	CC-PVDZ GEN	-795.819291553; Eh
15-Sep-2026	alkene_triplet_eq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	CC-PVDZ GEN	-795.8192916; Eh
15-Sep-2026	alkene_noneq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	CC-PVDZ GEN	-795.788142; Eh
15-Sep-2026	TX_noneq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	CC-PVDZ GEN	-973.7448681; Eh
15-Sep-2026	TX_eq	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	b3lyp	CC-PVDZ GEN	-973.7521788; Eh
22-Jul-2025	of_I-1e-sing_20250719144426	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5744.55211419458828; Eh
17-Jul-2025	TS2_major_B3D3	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVP	-4379.1611418; Eh
17-Jul-2025	TS2_minor_B3D3	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVP	-4379.156343; Eh
17-Jul-2025	HE_DIPEA_radical_m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM062X	DEF2TZVP	-1233.2925378; Eh

Results 12021-12030 of 12948 (Search time: 0.009 seconds).