Browsing by Title
Showing results 187 to 206 of 297
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | heptane | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -386.653587654; Eh | |||
 | 7-Nov-2025 | Heptauthrene | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -1075.75326148; Eh | |||
 | 5-Aug-2021 | hf_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | 6-311G(D,P) | -421.024409008; Eh | |||
 | 13-Aug-2025 | /md_trajectories/5e-7 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
| 13-Aug-2025 | /md_trajectories/5e-8 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 16-Jun-2021 | metallacumulene | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RPBEPBE | CC-PVTZ SDD GEN | -2198.02552864; Eh | |||
 | 6-Aug-2021 | metallacumulene_dsd | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RDSDPBEP86-FC | CC-PVDZ SDD GEN | -2196.0194824; Eh | |||
 | 6-Aug-2021 | metallacumulene_hf | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | CC-PVTZ SDD GEN | -2191.23280590; Eh | |||
 | 6-Aug-2021 | metallacumulene_revtpss | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RrevTPSSrevTPSS | CC-PVTZ SDD GEN | -2199.05968443; Eh | |||
 | 6-Aug-2021 | metallacumulene_wb97xd | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | CC-PVTZ SDD GEN | -2199.30438693; Eh | |||
 | 3-Jan-2024 | /Metallapolyynes fe_1_2yne_dmpe | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /Metallapolyynes fe_1yne_dmpe | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Single point | GGAPBE | - | - | - | - | - |
 | 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 | - | - | - | - | - |
 | 3-Jan-2024 | /Metallapolyynes ru_1_2yne_dpme | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /Metallapolyynes ru_1yne_dmpe | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /Metallapolyynes ru_1yne_only_me | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /Metallapolyynes ru_2yne_dmpe | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Single point | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | Mid-BN-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | Mid-BN-Coronene_Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2342.84700147; Eh |