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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9g-pet3/9g-pet3-42-p1/9g-pet3-42-p1-orcasp 9g-pet3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1743.09489602; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-22-ts-int2-int5t/unlig-pdoh2-22-ts-int2-int5t-opt unlig-pdoh2-22-ts-int2-int5t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.05938171; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne19-et3-bpinoh/3m-cyjohnphos-6cne19-et3-bpinoh-opt 3m_cyjohnphos_6cne19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.33725897; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-21-t4/9f-pcpr3-21-t4-opt 9f-pcpr3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1356.77537899; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-40-ts-t2-p1/3d-pcpt3-40-ts-t2-p1-orcasp 3d-pcpt3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2693.03248437; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-06-c2-h2o/3t-tbujohnphos-06-c2-h2o-orcasp 3t-tbujohnphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.33689576; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-08-c3-boh3/3c-pipr3-08-c3-boh3-orcasp 3c-pipr3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.88472582; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-06-c2-h2o/3aa-adbrettphos-06-c2-h2o-opt 3aa-adbrettphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.91876375; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-18-t3-boh3/9a-cbujohnphos-18-t3-boh3-opt 9a-cbujohnphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2032.06880372; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-23-ts-c5-c6/3o-davephos-23-ts-c5-c6-opt 3o-davephos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.74497648; Eh |
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