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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-03-c1/3c-pipr3-03-c1-orcasp 3c-pipr3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.56369680; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-30-ts-int7t-int8t/unlig-pdoh2-30-ts-int7t-int8t-opt unlig-pdoh2-30-ts-int7t-int8t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.29814302; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-07-ts-c2-c3/9e-pcbu3-07-ts-c2-c3-opt 9e-pcbu3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.55964652; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-85-c2dim/3e-pcy3-85-c2dim-opt 3e-pcy3-85-c2dim-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3267.49176069; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-13-t1/3s-brettphos-13-t1-opt 3s-brettphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2694.48458925; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-20-ts-t3-t4/3t-tbujohnphos-20-ts-t3-t4-orcasp 3t-tbujohnphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1780.34478531; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-02-ts-rxt-c1/9h-pme3-02-ts-rxt-c1-orcasp 9h-pme3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.50478628; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-00-murxt/unlig-pdoh2-00-murxt-orcasp unlig-pdoh2-00-murxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1678.23744058; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn19-t3/3t-tbujohnphos-6cn19-t3-orcasp 3t_tbujohnphos_6cn19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.39209111; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-24-t5/3aa-adbrettphos-24-t5-orcasp 3aa-adbrettphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.38939987; Eh |
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