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Browsing by Author Puggioli, Alessio

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Showing results 1 to 18 of 18

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Apr-2025	1aa	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-787.968492895; Eh
	11-Apr-2025	2c	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-3066.75205726; 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	B	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.55791395; Eh
	11-Apr-2025	C	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.55211344; Eh
	11-Apr-2025	C_first	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-3745.23623229; Eh
	11-Apr-2025	D	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.65152673; Eh
	11-Apr-2025	DIPEA	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-371.089600163; 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
	11-Apr-2025	N2	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-109.534473161; 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	TS1R	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVDZ LANL2DZ GEN	-19693.9033975; Eh
	11-Apr-2025	TS1R_-_H	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVDZ LANL2DZ GEN	-18733.0318081; Eh
	11-Apr-2025	TS1S	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVDZ LANL2DZ GEN	-19693.9071697; Eh
	11-Apr-2025	TS1S-H	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVDZ LANL2DZ GEN	-18733.030828; Eh
	11-Apr-2025	TS2	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.53306831; Eh
	11-Apr-2025	TS3	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVDZ GEN	-3745.21428084; Eh

Showing results 1 to 18 of 18