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Amorphous_organic_cage_forming_self-standing_membranes
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Issue Date
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Calculation type
Method(s)
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Energy
Solv.
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21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_eqax_M06-2X_6-31plGd_chloroformSMD_optimisation
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-2995.24577948; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-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)
-2995.24491801; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_eqax_M06-2X_6-31plGd_chloroformSMD_frequencies
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-2995.24577949; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-M-cis_M06-2X_6-31plGd_chloroformSMD_o
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-4414.43794515; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-P-cis_M06-2X_6-31plGd_chloroformSMD_o
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-4414.45133140; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_M06-2X_6-31plGd_chloroformSMD_o
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-4414.45109021; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-M-trs_M06-2X_6-31plGd_chloroformSMD_o
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-4414.45575776; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-i-P-trs-P-trs-eqax-CHCl3t_M06-2X_6-31plGd_chloroformSMD_optII
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-4414.43878744; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/free_chloroform CHCl3_M06-2X_6-31plGd_chloroformSMD_optimisation_frequencies
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RM062X
6-31+G(D)
-1419.17560530; Eh
21-Feb-2023
/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-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)
-2995.24971198; Eh
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Serapian, Stefano A.
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