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Amorphous_organic_cage_forming_self-standing_membranes
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisation
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.52073803; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-P-cis-P-cis_eqax_B3LYP_6-31plGd_chloroformSMD_optimisation_
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.52380420; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-M-trs-2CHCl3t-anti_B3LYP_6-31plGd_chloroformSMD_optim
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-5835.10920585; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-i-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)
-2996.51822019; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-M-cis_B3LYP_6-31plGd_chloroformSMD_optimisation
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.53526446; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-o-P-cis-P-cis-CHCl3t_B3LYP_6-31plGd_chloroformSMD_optimisatio
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-4415.77279178; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisation
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.51985359; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-M-trs_B3LYP_6-31plGd_chloroformSMD_op
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-4415.81894632; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisation
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.51423961; 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
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Serapian, Stefano A.
