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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-22-c5/3e-pcy3-22-c5-orcasp 3e-pcy3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.94369564; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-66-ts-t2-t4ob/3w-tbuxphos-66-ts-t2-t4ob-opt 3w-tbuxphos-66-ts-t2-t4ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.25836836; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-17-ts-t2-t3/3j-iprjohnphos-17-ts-t2-t3-opt 3j-iprjohnphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.02016299; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee16-et2/3m-cyjohnphos-6omee16-et2-opt 3m_cyjohnphos_6omee16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2461.25158057; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-63-t3ob/3w-tbuxphos-63-t3ob-opt 3w-tbuxphos-63-t3ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.29612208; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-09-c3/9g-pet3-09-c3-opt 9g-pet3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1242.78388865; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-44-ts-t3-p1/3m-cyjohnphos-44-ts-t3-p1-orcasp 3m-cyjohnphos-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3206.00350956; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-25-ts-t5-t6/3s-brettphos-25-ts-t5-t6-orcasp 3s-brettphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2767.68362240; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee01-ecrxt/3t-tbujohnphos-6omee01-ecrxt-orcasp 3t_tbujohnphos_6omee01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.12193920; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-05-c2/9b-cptjohnphos-05-c2-orcasp 9b-cptjohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.09457786; Eh |
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