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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Mar-2026	/NMR Conformer_2	Ross, Alicia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RmPW1PW91	6-311+G(2D,P)	-857.8818824; Eh
	1-Apr-2026	Cr_Tpm_4-NO2_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3700.77933702950759; Eh
	1-Apr-2026	Cr_Tpm_3-SMe_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-5098.33969963841082; Eh
	1-Apr-2026	Cr_Tpm_3-SMe_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-5099.82947864820198; Eh
	1-Apr-2026	Cr_Tpm_3-COOH_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3605.07648966240595; Eh
	1-Apr-2026	Cr_Tpm_3-COOH_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3605.04136903228027; Eh
	1-Apr-2026	Cr_Tpm_3-F_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3069.88076290906611; Eh
	1-Apr-2026	Cr_Tpm_3-F_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3069.87992876162298; Eh
	1-Apr-2026	Cr_Tpm_3-CN_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3027.25324836787513; Eh
	1-Apr-2026	Cr_Tpm_3-CN_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3027.25934864626743; Eh

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