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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-21-t4 2e-pipr3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1358.92832663; Eh | |||
 | 7-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-17-ts-t2-t3 3q-adjohnphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.14596922; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-20-ts-t3-t4 9g-pet3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1242.73087958; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-11-c4 3k-tbujohnphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1782.42498095; Eh | |||
 | 7-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-09-c3 3r-adbrettphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.85493769; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-45-p1-h2o 2e-pipr3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.37897745; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-08-c3-boh3 3k-tbujohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.33089385; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-50-cl-ref 2g-pcy3-50-cl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2367.84965049; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-01-rxt 2e-pipr3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.58320945; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-07-ts-int2-int3 unlig-pdoh2-07-ts-int2-int3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.35491968; Eh |
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