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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /9e-pcbu3/9e-pcbu3-45-p1-h2o 9e-pcbu3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.52788584; Eh | |||
 | 6-Aug-2024 | /2d-potol3/2d-potol3-21-t4 2d-potol3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1816.90326526; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-42-p1 9f-pcpr3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1972.81213618; Eh | |||
 | 7-Aug-2024 | /3h-ruphos/3h-ruphos-22-c5 3h-ruphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.66639405; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-10-ts-int3-int4 unlig-pdoh2-10-ts-int3-int4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.74107641; Eh | |||
 | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-02-ts-rxt-c1 3m-tbudavephos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.54622172; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-07-ts-c2-c3 9f-pcpr3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.24308345; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-45-p1-h2o 2c-pph3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2731.18666160; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-08-c3-boh3 9c-etjohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1877.61130822; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-pdoac2 base-reactants-pdoac2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -584.088870144; Eh |
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