Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Jan-2024 | /EMACs/closed-shell ni3_pyr | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-72-ged031a21a | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /EMACs/spin-polarized cu4 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /EMACs/closed-shell cu4 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 6-Aug-2021 | metallacumulene_wb97xd | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | CC-PVTZ SDD GEN | -2199.30438693; Eh | |||
 | 5-Aug-2021 | pbe0_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -423.321370526; Eh | |||
 | 16-Jun-2021 | dph_diyne_0 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-31G(D,P) | -614.843277156; Eh | |||
 | 16-Jun-2021 | metallacumulene | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RPBEPBE | CC-PVTZ SDD GEN | -2198.02552864; Eh | |||
 | 16-Jun-2021 | mol_168 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1875395; Eh | |||
 | 16-Jun-2021 | mol_180 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.188551; Eh | |||
 | 16-Jun-2021 | mol_96 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1393896; Eh |
Results 181-190 of 316 (Search time: 0.001 seconds).
Discover
Subject