Showing results 1 to 20 of 86
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 28-Aug-2024 | bme | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -386.091448138; Eh | | | |
 | 26-Nov-2021 | /Circular_Dichroism CD_(R)-2,3-allenol | 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_0_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | | | |
 | 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_1_(R) | 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_Center_of_Cluster_2_(R) | 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_3_(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_4_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | | | |
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_4_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | | | |
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_5_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | | | |
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_5_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | | | |
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_6_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | | | |
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_6_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | | | |
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_7_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | | | |
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_7_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | | | |
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_8_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | | | |
