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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-Mar-2024	1	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-1154.18048951; Eh
14-May-2019	/1-2 CF-U2-nonet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.88017463; Eh
14-May-2019	/1-2 CF-U2-quintet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.34268583; Eh
14-May-2019	/1-2 CF-U2-singlet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.88568947; Eh
14-May-2019	/1-2 CF-U2-triplet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.88471036; Eh
14-May-2019	/1-4 CF-U2-nonet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.78683556; Eh
14-May-2019	/1-4 CF-U2-quintet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.77048399; Eh
14-May-2019	/1-4 CF-U2-singlet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.77048399; Eh
14-May-2019	/1-4 CF-U2-triplet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.76318511; Eh
3-Nov-2023	11	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-460.182677511; Eh
3-Nov-2023	12	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3973.04042180; Eh
3-Nov-2023	12-A	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4300.02729593; Eh
3-Nov-2023	12-A_	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4300.03034677; Eh
3-Nov-2023	12-B	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4453.70607615; Eh
3-Nov-2023	12-B_	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4453.71132162; Eh
3-Nov-2023	12-C	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4300.03165235; Eh
3-Nov-2023	12-C_	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4453.68378218; Eh
3-Nov-2023	12-D	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4780.67473497; Eh
3-Nov-2023	12-E	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4453.70367686; Eh
3-Nov-2023	12-F	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4126.71658042; Eh

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