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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-10-ts-c3-c4/9b-cptjohnphos-10-ts-c3-c4-opt 9b-cptjohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1858.50410378; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-00-lpdoh2/3v-tbudavephos-00-lpdoh2-opt 3v-tbudavephos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3062.06062043; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-41-p1-boh3/3e-pcy3-41-p1-boh3-opt 3e-pcy3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2931.29954641; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-24-t5/3x-tbubrettphos-24-t5-opt 3x-tbubrettphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.19264581; Eh | |||
 | 26-Jan-2025 | /base-catalysis/base-catalysis-12-ts-naphbpinoh-ts1/base-catalysis-12-ts-naphbpinoh-ts1-orcasp base-catalysis-12-ts-naphbpinoh-ts1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -946.12874458; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne04-ts-ec1-ec2/3m-cyjohnphos-6cne04-ts-ec1-ec2-orcasp 3m_cyjohnphos_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.26689020; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-07-ts-c2-c3/3l-phdavephos-07-ts-c2-c3-orcasp 3l-phdavephos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.13065948; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-17-ts-t2-t3/3b-potol3-17-ts-t2-t3-opt 3b-potol3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.92721814; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-38-ts-yb-c1/3w-tbuxphos-38-ts-yb-c1-opt 3w-tbuxphos-38-ts-yb-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.55438440; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-20-ts-t3-t4/3w-tbuxphos-20-ts-t3-t4-opt 3w-tbuxphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.51614788; Eh |
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