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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4f | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3438.96095557; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4g | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3438.96455636; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4h | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3438.96075564; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4i | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3438.96022556; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4j | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3438.96041790; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4k | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3438.95758936; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_0_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -2971.69203572; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_1a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3103.69908682; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_1b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3103.68393095; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_2a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3235.69003555; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_2b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3235.69078104; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_2c_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3235.69263206; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_2d_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3235.68926190; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_3a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3367.68083352; Eh | |||
 | 21-Apr-2024 | 3-CO | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -2207.47683822; Eh | |||
| 21-Apr-2024 | 3-CO_SP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | - | |||
 | 10-Nov-2022 | 3-R2a | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1465.17740799; Eh | |||
 | 20-Jan-2023 | 3-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.861986; Eh | |||
 | 16-Jan-2023 | 3-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.861986; Eh | |||
 | 4-Jul-2023 | 3-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1526.8189369; Eh |