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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-pad3-16-t2-h2o/3i-pad3-16-t2-h2o-orcasp 3i-pad3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.94878613; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-18-t3-boh3/3i-pad3-18-t3-boh3-orcasp 3i-pad3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.94860998; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-19-t3/3i-pad3-19-t3-orcasp 3i-pad3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2171.02170765; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-12-ts-rxt-t1/3i-pad3-12-ts-rxt-t1-opt 3i-pad3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.35954780; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-14-ts-t1-t2/3i-pad3-14-ts-t1-t2-opt 3i-pad3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.35816220; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-15-t2/3i-pad3-15-t2-opt 3i-pad3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.38495880; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-13-t1/3i-pad3-13-t1-opt 3i-pad3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.37324513; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-12-ts-rxt-t1/3i-pad3-12-ts-rxt-t1-orcasp 3i-pad3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.65994705; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-14-ts-t1-t2/3i-pad3-14-ts-t1-t2-orcasp 3i-pad3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.65721286; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-11-c4/3i-pad3-11-c4-orcasp 3i-pad3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2171.02038842; Eh |
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