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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Sep-2023	(0,1,2)_1	Mates Torres, Eric	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-573.01930345; eV
	26-Sep-2023	(1,1,3)_2	Mates Torres, Eric	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-954.76759025; eV
	26-Sep-2023	(1,0,1)_1	Mates Torres, Eric	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-375.66532481; eV
	8-Apr-2024	/figureS1 1I4Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1618.21864992; Eh
	8-Apr-2024	/figureS1 1I3Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1618.22935741; Eh
	8-Apr-2024	/figureS1 1I1Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1618.21704157; Eh
	8-Apr-2024	/figureS1 1TS2Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1618.19906899; Eh
	8-Apr-2024	/figureS1 1IZ	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1209.13137257; Eh
	8-Apr-2024	/figureS1 1I2Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1618.19565468; Eh
	8-Apr-2024	/figureS1 1TS1Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1618.19565468; Eh

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