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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-58-c2alt/3m-cyjohnphos-58-c2alt-orcasp 3m-cyjohnphos-58-c2alt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.46094038; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-39-t2-lig/9g-pet3-39-t2-lig-orcasp 9g-pet3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1994.98091963; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-02-ts-rxt-c1/3e-pcy3-02-ts-rxt-c1-opt 3e-pcy3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.70441320; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-10-ts-c3-c4/3c-pipr3-10-ts-c3-c4-opt 3c-pipr3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1360.43161970; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-41-p1-boh3/3c-pipr3-41-p1-boh3-opt 3c-pipr3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2232.22883482; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-82-ts-t2-t3-4mps/3x-tbubrettphos-82-ts-t2-t3-4mps-orcasp 3x-tbubrettphos-82-ts-t2-t3-4mps-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-TZVPP/C | -2613.26968003; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-05-c2/9g-pet3-05-c2-opt 9g-pet3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.53662900; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-08-c3-boh3/3m-cyjohnphos-08-c3-boh3-orcasp 3m-cyjohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2186.72795585; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-22-c5/3u-tbumephos-22-c5-orcasp 3u-tbumephos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.49531585; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-09-c3/9f-pcpr3-09-c3-orcasp 9f-pcpr3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1355.30464589; Eh |
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