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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-13-t1 9c-etjohnphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.25564688; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-84-lig 9e-pcbu3-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -809.977845990; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-19-t3 2g-pcy3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1709.97724038; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-33-ts-rxt-ya 3d-cyjohnphos-33-ts-rxt-ya-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.39893360; Eh | |||
 | 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-10-ts-c3-c4 3q-adjohnphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.40642798; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-18-t3-boh3 9c-etjohnphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1875.64155631; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-boh4 base-reactants-boh4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -327.65348216; Eh | |||
 | 7-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-59-ts-t2-t3rh 3o-tbubrettphos-59-ts-t2-t3rh-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.88171563; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-25-ts-t5-t6 2i-ptbu2cy-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.44938089; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-37-yb 3n-tbuxphos-37-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.58537905; Eh |
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