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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3i-pad3/3i-pad3-20-ts-t3-t4/3i-pad3-20-ts-t3-t4-orcasp 3i-pad3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2170.98585342; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-22-c5/3i-pad3-22-c5-orcasp 3i-pad3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.96001777; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-24-t5/3i-pad3-24-t5-orcasp 3i-pad3-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.94118265; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-21-t4/3i-pad3-21-t4-orcasp 3i-pad3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2171.01893549; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-20-ts-t3-t4/3i-pad3-20-ts-t3-t4-opt 3i-pad3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2173.60980141; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-16-t2-h2o/3i-pad3-16-t2-h2o-opt 3i-pad3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.69264468; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-17-ts-t2-t3/3i-pad3-17-ts-t2-t3-opt 3i-pad3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.67256750; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-18-t3-boh3/3i-pad3-18-t3-boh3-opt 3i-pad3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.69728000; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-19-t3/3i-pad3-19-t3-opt 3i-pad3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2173.62959188; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-17-ts-t2-t3/3i-pad3-17-ts-t2-t3-orcasp 3i-pad3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.93055034; Eh |
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