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Amorphous_organic_cage_forming_self-standing_membranes
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Energy
Solv.
Vibr.
Orb.
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-M-cis_eqax_B3LYP_6-31plGd_chloroformSMD_optimisation
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.52459738; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-M-cis_eqax_B3LYP_6-31plGd_chloroformSMD_frequencies
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Single point Structure
RB3LYP
6-31+G(D)
-2996.52459738; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-M-cis_B3LYP_6-31plGd_chloroformSMD_optimisation
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.51925247; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-M-cis_B3LYP_6-31plGd_chloroformSMD_frequencies
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Single point Structure
RB3LYP
6-31+G(D)
-2996.51925247; Eh
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Serapian, Stefano A.
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Gaussian
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Geometry optimization Minimum
27
Single point Structure
7
Single point Minimum