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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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	TS3	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVDZ GEN	-3745.21428084; 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	E	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-1170.52606828; 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
17-Jul-2025	HE_DIPEA_m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP	-1233.4926334; Eh
17-Jul-2025	II_-_m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UM062X	DEF2TZVP	-1377.0034928; Eh

Results 11801-11810 of 12842 (Search time: 0.009 seconds).