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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-07-ts-c2-c3/3n-cymephos-07-ts-c2-c3-opt 3n-cymephos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.32706408; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-05-c2/3v-tbudavephos-05-c2-opt 3v-tbudavephos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.92059378; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-21-t4/3aa-adbrettphos-21-t4-opt 3aa-adbrettphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.83015791; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-02-ts-rxt-c1/3t-tbujohnphos-02-ts-rxt-c1-orcasp 3t-tbujohnphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1956.01360804; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee06-ec2-h2o/3h-ptbu3-6omee06-ec2-h2o-orcasp 3h_ptbu3_6omee06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.46571389; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-43-t3-lig/3t-tbujohnphos-43-t3-lig-orcasp 3t-tbujohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2897.27114095; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-15-t2/3s-brettphos-15-t2-orcasp 3s-brettphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.46149679; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-05-c2/9h-pme3-05-c2-orcasp 9h-pme3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.58132459; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome06-c2-h2o/3e-pcy3-6ome06-c2-h2o-opt 3e_pcy3_6ome06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.38472626; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-55-tw-ref/3m-cyjohnphos-55-tw-ref-opt 3m-cyjohnphos-55-tw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1628.16087732; Eh |
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