Browsing by Author Avivi, Yuval
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/singlet ADR_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.2023151; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/singlet BCH_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -270.934243838; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/singlet CDE_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.2133146; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/singlet SCP_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.221214; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/singlet SHD_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.1775842; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/singlet TS1(SHD_to_ADR)_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -270.860055088; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/singlet TS2(ADR_to_CDE)_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.1410936; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/singlet TS3(ADR_to_BCH)_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -270.897074900; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/singlet TS4(SHD_to_SCP)_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.1703287; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/triplet ADR_triplet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.2013281; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/triplet CDE_triplet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.2265201; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/triplet SHD_triplet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.1802384; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/triplet TS1(SHD_to_ADR)_triplet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -270.888113669; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVQZ/triplet TS2(ADR_to_CDE)_triplet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.1472212; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVTZ/singlet ADR_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVTZ | -272.1243364; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVTZ/singlet BCH_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVTZ | -270.917744692; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVTZ/singlet CDE_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.2133146; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVTZ/singlet SCP_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.221214; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVTZ/singlet SHD_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -272.1775842; Eh | |||
 | 10-Sep-2024 | /CCSD(T)/cc-pVTZ/singlet TS1(SHD_to_ADR)_singlet | Avivi, Yuval | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCCSD | CC-PVQZ | -270.860055088; Eh |