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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-02-ts-rxt-c1/3d-pcpt3-02-ts-rxt-c1-orcasp 3d-pcpt3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07302811; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne05-ec2/3e-pcy3-6cne05-ec2-orcasp 3e_pcy3_6cne05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.57231315; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-03-c1/3q-ruphos-03-c1-orcasp 3q-ruphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.57324235; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-84-t3-boh3h2o/3x-tbubrettphos-84-t3-boh3h2o-opt 3x-tbubrettphos-84-t3-boh3h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2692.52053866; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne06-ec2-h2o/3e-pcy3-6cne06-ec2-h2o-opt 3e_pcy3_6cne06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2288.35099314; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-06-c2-h2o/9b-cptjohnphos-06-c2-h2o-opt 9b-cptjohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2110.61126625; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-18-t3-boh3/3n-cymephos-18-t3-boh3-opt 3n-cymephos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.30848982; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-81-t6ob-1h2o/3y-me4tbuxphos-81-t6ob-1h2o-orcasp 3y-me4tbuxphos-81-t6ob-1h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2233.17218935; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-14-ts-t1-t2/9d-mejohnphos-14-ts-t1-t2-orcasp 9d-mejohnphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1720.99095684; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome03-c1/3t-tbujohnphos-6ome03-c1-orcasp 3t_tbujohnphos_6ome03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2070.23817943; Eh |
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