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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3a-pph3/3a-pph3-41-p1-boh3/3a-pph3-41-p1-boh3-orcasp 3a-pph3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2906.86292968; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-39-t2-lig/3a-pph3-39-t2-lig-orcasp 3a-pph3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2906.83359782; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-42-p1/3a-pph3-42-p1-orcasp 3a-pph3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2654.92892545; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-23-ts-c5-c6/3a-pph3-23-ts-c5-c6-opt 3a-pph3-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.22406167; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-25-ts-t5-t6/3a-pph3-25-ts-t5-t6-opt 3a-pph3-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.21876020; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-22-c5/3a-pph3-22-c5-opt 3a-pph3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.26611205; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-24-t5/3a-pph3-24-t5-opt 3a-pph3-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.22680302; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-23-ts-c5-c6/3a-pph3-23-ts-c5-c6-orcasp 3a-pph3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.20577378; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-25-ts-t5-t6/3a-pph3-25-ts-t5-t6-orcasp 3a-pph3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.21377825; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-22-c5/3a-pph3-22-c5-orcasp 3a-pph3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.27152925; Eh |
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