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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn02-ts-rxt-c1/3m-cyjohnphos-6cn02-ts-rxt-c1-opt 3m_cyjohnphos_6cn02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.80119743; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-17-ts-t2-t3/3e-pcy3-17-ts-t2-t3-opt 3e-pcy3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.02001376; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-05-int2/unlig-pdoh2-05-int2-opt unlig-pdoh2-05-int2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.07745528; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-71-ts-t4ob-t4-6mps/3x-tbubrettphos-71-ts-t4ob-t4-6mps-orcasp 3x-tbubrettphos-71-ts-t4ob-t4-6mps-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2689.55540344; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-19-t3/3s-brettphos-19-t3-opt 3s-brettphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2518.74876902; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-25-ts-t5-t6/3y-me4tbuxphos-25-ts-t5-t6-orcasp 3y-me4tbuxphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2541.52098176; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-06-int2-h2o/unlig-pdoh2-06-int2-h2o-orcasp unlig-pdoh2-06-int2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.71443913; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome16-t2-h2o/3e-pcy3-6ome16-t2-h2o-orcasp 3e_pcy3_6ome16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.15149248; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-04-ts-c1-c2/9b-cptjohnphos-04-ts-c1-c2-opt 9b-cptjohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.25020746; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-04-ts-c1-c2/3c-pipr3-04-ts-c1-c2-opt 3c-pipr3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1536.17857538; Eh |
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