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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Aug-2022 | /Orca 1 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1865.03700367; Eh | |||
 | 22-Aug-2022 | /Orca 3 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1559.21975840; Eh | |||
 | 22-Aug-2022 | /Orca 2 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1404.15024461; Eh | |||
 | 22-Aug-2022 | /Orca 4 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1405.34968161; Eh | |||
 | 22-Aug-2022 | /Orca TS3Aox | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1560.17302139; Eh | |||
 | 22-Aug-2022 | /Orca TS3Box | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1405.10672689; Eh | |||
 | 22-Aug-2022 | /Orca TS3B | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1405.29406478; Eh | |||
 | 22-Aug-2022 | /Orca EtOH | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -155.03371685; Eh | |||
 | 22-Aug-2022 | /Gaussian 1+ | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UM06L | DEF2SVP DEF2SVP/W06 | -1864.01247662; Eh | |||
 | 22-Aug-2022 | /Gaussian 1 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1864.18606143; Eh |
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