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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
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-cis-P-cis_M06-2X_6-31plGd_chloroformSMD_optimisation_freq
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-2995.25481993; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-trs_M06-2X_6-31plGd_chloroformSMD_optimisation_freq
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-2995.26684595; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-M-trs_M06-2X_6-31plGd_chloroformSMD_optimisation_freq
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-2995.26790297; Eh
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_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
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Distorted-Ax-i-P-cis-P-cis_M06-2X_6-31plGd_chloroformSMD_optimis
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-2995.25397832; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-M-cis_M06-2X_6-31plGd_chloroformSMD_optimisation_freq
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-2995.27451396; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-P-trs_M06-2X_6-31plGd_chloroformSMD_optimisation_freq
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-2995.26704093; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-i-M-cis-M-cis_eqax_M06-2X_6-31plGd_chloroformSMD_optimisation
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-2995.25202399; Eh
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RB3LYP
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