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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Jul-2025	/chem_pot/Sn/scan scan	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-139.23135975; eV
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
17-Jul-2025	HE__m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UM062X	DEF2TZVP	-861.8478787; Eh
17-Jul-2025	HE-_m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X	DEF2TZVP	-861.9973081; Eh
17-Jul-2025	II_m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X	DEF2TZVP	-1376.875998; Eh

Results 91921-91930 of 106051 (Search time: 0.055 seconds).