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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-19-t3/3w-tbuxphos-19-t3-orcasp 3w-tbuxphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2132.97333919; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee08-ec3-bpinoh/3t-tbujohnphos-6omee08-ec3-bpinoh-opt 3t_tbujohnphos_6omee08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2383.03129127; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-06-c2-h2o/9c-etjohnphos-06-c2-h2o-opt 9c-etjohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1877.61343864; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn03-c1/3t-tbujohnphos-6cn03-c1-opt 3t_tbujohnphos_6cn03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2050.23849117; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-39-t2-lig/3e-pcy3-39-t2-lig-opt 3e-pcy3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2931.26451747; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-21-t4/3v-tbudavephos-21-t4-opt 3v-tbudavephos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1916.14970671; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-99-lig/3s-brettphos-99-lig-opt 3s-brettphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1854.23313595; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-06-c2-h2o/3d-pcpt3-06-c2-h2o-orcasp 3d-pcpt3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.40360994; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-03-c1/3u-tbumephos-03-c1-orcasp 3u-tbumephos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1995.18682718; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-05-c2/3i-pad3-05-c2-orcasp 3i-pad3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.71948288; Eh |
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