Browsing by Subject Copper
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2021 | 10 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | 10-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | 11 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | 11-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | 12a | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | 12b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | 12c | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | 12d | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | 12e | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | 13a | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | 1a-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 9-Jan-2021 | 1a-gas | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 16-Mar-2021 | 1intII_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | |||
 | 16-Mar-2021 | 1tsI_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | |||
 | 9-Jan-2021 | 2a-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 9-Jan-2021 | 2a-gas | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 12-Jun-2025 | 2Co1Cu_Cu5mem_Cu1-5mem_NBO | Ieritano, Christian | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -8079.54596308844066; Eh | |||
| 12-Jun-2025 | 2Co1Cu_Cu5mem_Cu1_NBO_Nspecific | Ieritano, Christian | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -8079.54596309729095; Eh | |||
| 12-Jun-2025 | 2Co1Cu_Cu5mem_Ni2-6mem_NBO | Ieritano, Christian | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -8079.54596308932742; Eh | |||
| 12-Jun-2025 | 2Co1Cu_Cu5mem_Ni2_NBO_Nspecific | Ieritano, Christian | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -8079.54596309775116; Eh |