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Preview | 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_9_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
![]() | 26-Nov-2021 | /Optimized_Structures Center_of_Cluster_9_(R) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB2PLYP-FC | DEF2TZV | -1407.07256916; Eh | |||
![]() | 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 | |||
![]() | 26-Nov-2021 | /Optimized_Structures Center_of_Cluster_3_(R) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB2PLYP-FC | DEF2TZV | -1407.07394464; Eh | |||
![]() | 26-Nov-2021 | /Optimized_Structures Center_of_Cluster_8_(R) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB2PLYP-FC | DEF2TZV | -1407.07387050; Eh | |||
![]() | 26-Nov-2021 | /Optimized_Structures Center_of_Cluster_1_(S) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB2PLYP-FC | DEF2TZV | -1407.9975753; Eh | |||
![]() | 26-Nov-2021 | /Optimized_Structures Center_of_Cluster_2_(S) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB2PLYP-FC | DEF2TZV | -1408.0063395; Eh | |||
![]() | 26-Nov-2021 | /Optimized_Structures Center_of_Cluster_4_(S) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB2PLYP-FC | DEF2TZV | -1407.9976359; Eh | |||
![]() | 26-Nov-2021 | /Optimized_Structures Center_of_Cluster_5_(S) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB2PLYP-FC | DEF2TZV | -1407.9998851; Eh | |||
![]() | 26-Nov-2021 | /Optimized_Structures Center_of_Cluster_7_(S) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB2PLYP-FC | DEF2TZV | -1408.0006278; Eh |
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