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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Nov-2023 | /gas_phase C2 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /gas_phase D1 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 18-Nov-2023 | /gas_phase D4 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /gaussian_without_au A_BiPh_cis | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2449.71654999; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au A_BiPh_trans | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2449.70917424; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au A_Hex_n | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2223.69837380; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au A_Stilb_cis | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2643.63313640; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au A_Stilb_trans | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2643.63316956; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au C_BiPh | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2369.97166131; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au C_BiPh_Hex | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2143.97586043; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au C_Stilb | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2757.83737508; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au C_Stilb_hex | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2337.89658220; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au/single_point_energy A_BiPh_cis | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM052X | DEF2TZVP | -2452.34984115; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au/single_point_energy A_BiPh_trans | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM052X | DEF2TZVP | -2452.34287071; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au/single_point_energy A_Stilb_cis | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM052X | DEF2TZVP | -2646.53555761; Eh | |||
 | 26-Jun-2024 | /gaussian_without_au/single_point_energy A_Stilb_trans | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM052X | DEF2TZVP | -2646.53572143; Eh | |||
 | 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 | - | - | - |