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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_state2b	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only	Geometry optimization	DFT	-	-1253.85563553; eV
	2-Jun-2022	Au31_CeOx_state2d	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only	Geometry optimization	DFT	-	-1253.88868874; eV
	2-Jun-2022	Au31_CeOx_state3a	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only	Geometry optimization	DFT	-	-1254.15460120; eV
	2-Jun-2022	Au31_CeOx_state4a	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only	Geometry optimization	DFT	-	-1254.31221603; eV
	2-Jun-2022	Au31_CeOx_state2a	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only	Geometry optimization	DFT	-	-1252.36583549; eV
	2-Jun-2022	Au31_CeOx_state5a	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only	Geometry optimization	DFT	-	-1252.86480690; eV
	16-Mar-2023	/Anisole-lowest-energypath I21a	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1438.37852105; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW2_fix-ts	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2225.4716421; Eh
	29-Nov-2022	03_Ir-N3_vac	Pikulova, Petra	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GEN	-1791.26655541; Eh
	29-Nov-2022	02_Ir-OH_vac	Pikulova, Petra	Gaussian; 16; AS64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GEN	-1702.95547650; Eh

Results 1511-1520 of 1937 (Search time: 0.003 seconds).