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Collection's Items (Sorted by Submit Date in Descending order): 661 to 680 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3a-pph3/3a-pph3-40-ts-t2-p1/3a-pph3-40-ts-t2-p1-opt 3a-pph3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2909.65405113; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-40-ts-t2-p1/3a-pph3-40-ts-t2-p1-orcasp 3a-pph3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2906.80691142; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-41-p1-boh3/3a-pph3-41-p1-boh3-opt 3a-pph3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2909.71750639; Eh | |||
 | 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-pph3-42-p1/3a-pph3-42-p1-opt 3a-pph3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2657.65352435; 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-pph3-43-t3-lig/3a-pph3-43-t3-lig-opt 3a-pph3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2733.92232614; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-43-t3-lig/3a-pph3-43-t3-lig-orcasp 3a-pph3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2731.16459236; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-44-ts-t3-p1/3a-pph3-44-ts-t3-p1-opt 3a-pph3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2733.91594380; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-44-ts-t3-p1/3a-pph3-44-ts-t3-p1-orcasp 3a-pph3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2731.13881925; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-45-p1-h2o/3a-pph3-45-p1-h2o-opt 3a-pph3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2733.96180795; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-45-p1-h2o/3a-pph3-45-p1-h2o-orcasp 3a-pph3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2731.18666160; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-99-lig/3a-pph3-99-lig-opt 3a-pph3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1034.69402017; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-99-lig/3a-pph3-99-lig-orcasp 3a-pph3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1033.84397081; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-00-lpdoh2/3aa-adbrettphos-00-lpdoh2-opt 3aa-adbrettphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -4885.46260538; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-00-lpdoh2/3aa-adbrettphos-00-lpdoh2-orcasp 3aa-adbrettphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -4879.64504594; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-01-rxt/3aa-adbrettphos-01-rxt-opt 3aa-adbrettphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.58689909; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-01-rxt/3aa-adbrettphos-01-rxt-orcasp 3aa-adbrettphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.13689070; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-02-ts-rxt-c1/3aa-adbrettphos-02-ts-rxt-c1-opt 3aa-adbrettphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.54340697; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-02-ts-rxt-c1/3aa-adbrettphos-02-ts-rxt-c1-orcasp 3aa-adbrettphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.10253387; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 661 to 680 of 3208
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Calculation type
Method
- 1604 RPBEPBE