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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Nov-2022	04_Ir-F_vac	Pikulova, Petra	Gaussian; 16; AS64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GEN	-1726.98010546; Eh
	16-Mar-2023	/Anisole-lowest-energypath I3	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2399.81979993; Eh
	16-Mar-2023	/Anisole-lowest-energypath I1	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2399.78513476; Eh
	16-Mar-2023	/Anisole-lowest-energypath TS1	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2399.77833263; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na-CH2SiMe3-anisol_NEW-scanb_ts2	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1478.37866410; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na-PMDETA_CH2SiMe3-anisole_TS2b	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1478.38963365; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix3-scan-ts1	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2746.41919640; Eh
	16-Mar-2023	/Anisole-alternative-TSs BR3+ansiolebb-scan2-ts2	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1717.08800478; Eh
	2-Jun-2022	Au31_CeO2_state1	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only	Geometry optimization	DFT	-	-1260.73367609; eV
	2-Jun-2022	Au31_CeOx_state2c	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only	Geometry optimization	DFT	-	-1254.04604766; eV

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