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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/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_B3LYP_6-31plGd_chloroformSMD_op
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-4415.83272953; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisation
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.54059433; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-M-trs_B3LYP_6-31plGd_chloroformSMD_optimisation
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Geometry optimization Minimum
RB3LYP
6-31+G(D)
-2996.54795818; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-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)
-2996.50973392; Eh
21-Feb-2023
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-cis-M-cis_
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Single point Structure
RB3LYP
6-31+G(D)
-2996.5097339; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-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)
-4415.83492517; Eh
21-Feb-2023
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-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)
-2996.52089417; Eh
21-Feb-2023
/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Single point Structure
RB3LYP
6-31+G(D)
-4415.8381524; Eh
21-Feb-2023
/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-P-trs-P-trs-CHCl3t_
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Single point Structure
RB3LYP
6-31+G(D)
-4415.828423; Eh
21-Feb-2023
/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-cis-P-cis_
Serapian, Stefano A.
Gaussian; 16; ES64L-G16RevC.02
Single point Structure
RB3LYP
6-31+G(D)
-2996.5208942; Eh
Results 1-10 of 64 (Search time: 0.001 seconds).
