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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Jun-2022	Au31_CeOx_state5c	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only	Geometry optimization	DFT	-	-1254.29980972; eV
	2-Jun-2022	Au31_CeOx_state5b	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only	Geometry optimization	DFT	-	-1254.41641332; eV
	16-Mar-2023	/Anisole-lowest-energypath TS11a	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1438.36206832; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na-CH2SiMe3-anisol_NEW-scanb_ts3	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1478.37871791; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na-anisol-BR-product-solv_scanCHb_ts1b	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2746.42525369; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix3-scan-ts2	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2746.41919601; Eh
	29-Nov-2022	06_Ir-Cl_solv	Pikulova, Petra	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GEN	-2087.28249576; Eh
	29-Nov-2022	03_Ir-N3_solv	Pikulova, Petra	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GEN	-1791.27071706; Eh
	29-Nov-2022	06_Ir-Cl_vac	Pikulova, Petra	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GEN	-2087.27648558; Eh
	29-Nov-2022	05_Ir-OH2_vac	Pikulova, Petra	Gaussian; 16; AS64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GEN	-1703.35332715; Eh

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