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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 Ax-i-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Single point Minimum
RB3LYP
6-31+G(D)
-2996.52089417; 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
21-Feb-2023
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-trs-M-cis_
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Single point Structure
RB3LYP
6-31+G(D)
-2996.5352645; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-M-cis_B3LYP_6-31plGd_chloroformSMD_op
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-4415.80330775; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Distorted-Ax-i-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisa
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.52043766; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-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)
-2996.52267401; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-i-P-trs-P-trs_eqax_B3LYP_6-31plGd_chloroformSMD_optimisation_
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.52241322; 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_NMR/no_guest Eq-o-M-cis-P-cis_
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Single point Structure
RB3LYP
6-31+G(D)
-2996.5198536; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Amorphous-example_B3LYP_6-31plGd_chloroformSMD_optimisation_freq
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.53212120; Eh
Results 21-30 of 64 (Search time: 0.001 seconds).
