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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-57-koh-ref 3d-cyjohnphos-57-koh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.25951553; Eh | |||
 | 7-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-22-c5 3r-adbrettphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.89824999; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-11-c4 2f-pcpt3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.26674186; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-40-ts-t2-p1 3k-tbujohnphos-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3072.89072762; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-02-ts-rxt-c1 2c-pph3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.94913938; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-43-t3-lig 9c-etjohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2583.91760093; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-14-ts-t1-t2 2c-pph3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95953521; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-78-hc3 2g-pcy3-78-hc3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2192.08844802; Eh | |||
 | 6-Aug-2024 | /2d-potol3/2d-potol3-04-ts-c1-c2 2d-potol3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.62851400; Eh | |||
 | 7-Aug-2024 | /3f-davephos/3f-davephos-18-t3-boh3 3f-davephos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.77978787; Eh |
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