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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Oct-2021	/other_ligands dppe	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	6-311+G(D,P) GENECP	-1687.3734415; Eh
	16-Mar-2023	/Anisole-lowest-energypath I31a	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1438.37916726; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na-anisol-BR-2nd_int1-scanCHb_ts	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2746.42721354; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix4bb-ts	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2746.41909197; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na2-PMDETAdiss-SiMe3b_scanCH2_ts1	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2610.13049213; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na2_PMDETA_SiMe3-dimer_scanCH2-ts1	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2610.16694569; Eh
	16-Mar-2023	/Anisole-alternative-TSs Na2-PMDETAdiss-SiMe3b_scanCH_ts1	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2610.15317849; Eh
	29-Nov-2022	01_Ir-NH2_solv	Pikulova, Petra	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UPBE1PBE	GEN	-1683.09325779; Eh
	29-Nov-2022	01_Ir-NH2_vac	Pikulova, Petra	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GEN	-1683.09050833; Eh
	29-Nov-2022	10_Ir-N-d5_vac	Pikulova, Petra	Gaussian; 16; AS64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GEN	-2093.47085881; Eh

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