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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Jan-2024 | /Metallapolyynes fe_1yne_only_me | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /Metallapolyynes fe_2yne_dpme | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Single point | GGAPBE | - | - | - | - | - |
 | 6-Aug-2021 | metallacumulene_revtpss | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RrevTPSSrevTPSS | CC-PVTZ SDD GEN | -2199.05968443; Eh | |||
 | 16-Jun-2021 | dph_diyne_30 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -614.969280129; Eh | |||
 | 5-Aug-2021 | dzp_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-31G(D,P) | -423.224001865; Eh | |||
 | 5-Aug-2021 | 8cum_11me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -423.316809905; Eh | |||
 | 16-Jun-2021 | allene_linked8 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -311.655565865; Eh | |||
 | 16-Jun-2021 | allene_linked6 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -233.090165977; Eh | |||
 | 16-Jun-2021 | mol_176 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1884387; Eh | |||
 | 16-Jun-2021 | mol_60 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1633488; Eh |
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