Browsing by Subject Mass spectrometry
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Dec-2023 | 1-2-3S_5CN_10X_B12I7SCN_1-_R | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -2874.61098713; Eh | |||
| 13-Dec-2023 | 1-2S_3CN_B12I9SCN_1-_R | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3470.37086678; Eh | |||
| 13-Dec-2023 | 1-2S_3CN_B12I9SCN_2- | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3470.43691453; Eh | |||
| 13-Dec-2023 | 1S_2CN-B12I10SCN_1- | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3768.24509713; Eh | |||
| 13-Dec-2023 | 1S_2CN-B12I10SCN_2-_R | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3768.32223823; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3108.72932812; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3108.71163857; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50772352; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50761826; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50917842; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50597100; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3374.28374381; 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 |