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Institute of Chemical Research of Catalonia
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Bo Research Group
Theoretical_Circular_Dichroism
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_0_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_2_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_9_(R)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_3_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_1_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_(S)-2,3-allenol
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_8_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Optimized_Structures Molecule_(R)-2,3-allenol
Villar-Yanez, Alba
Gaussian; 16; AM64L-G16RevA.03
Single point Structure
-
DEF2TZV
-1407.07437137; Eh
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_9_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Optimized_Structures Center_of_Cluster_6_(R)
Villar-Yanez, Alba
Gaussian; 16; AM64L-G16RevA.03
Geometry optimization Minimum
RB2PLYP-FC
DEF2TZV
-1407.07512313; Eh
Results 1-10 of 44 (Search time: 0.002 seconds).
Discover
Subject
44
Allenes
44
Allenols
44
Circular dichroism
44
DFT
44
Enantioselectivity
44
UV/Vis spectroscopy
Program name
22
ADF
22
Gaussian
Calculation type
22
Single point
12
Single point Structure
10
Geometry optimization Minimum
Method
22
SAOP
20
RB2PLYP-FC