ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Apr-2026	/Radical_Abstractions/HAT/Amino_Radical S2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-495.085125164; Eh
	20-Apr-2026	/Radical_Abstractions/HAT/Boryl_Radical add1_B	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-813.859613584; Eh
	20-Apr-2026	/Radical_Abstractions/HAT/Boryl_Radical add2_B	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-813.868010888; Eh
	20-Apr-2026	/Radical_Abstractions/HAT/Boryl_Radical TS_HAT2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP	-813.859381703; Eh
	20-Apr-2026	/Radical_Abstractions/HAT/Boryl_Radical B2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP	-318.771200262; Eh
	20-Apr-2026	/Radical_Abstractions/XAT add1_XAT	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-3096.78452248; Eh
	20-Apr-2026	/Radical_Abstractions/XAT TS_XAT	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP	-3096.76448338; Eh
	20-Apr-2026	/Radical_Abstractions/XAT A3	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP	-2865.45364105; Eh
	20-Apr-2026	/Radical_Abstractions/XAT P1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP	-2805.30590453; Eh
	20-Apr-2026	/Radical_Abstractions/XAT P2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-231.313865394; Eh

Results 395521-395530 of 397032 (Search time: 0.268 seconds).