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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-34-ya 3n-tbuxphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.27972795; Eh | |||
 | 7-Aug-2024 | /3f-davephos/3f-davephos-24-t5 3f-davephos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.75255668; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-84-lig 9g-pet3-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -578.260485055; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-41-p1-boh3 2g-pcy3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2928.18641628; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-09-int3 unlig-pdoh2-09-int3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.79221548; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-17-ts-t2-t3 9a-cbujohnphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2032.03682788; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-38-ts-yb-c1 3d-cyjohnphos-38-ts-yb-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2189.03262488; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-48-c-ref 3d-cyjohnphos-48-c-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1551.85234484; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-04-ts-c1-c2 2g-pcy3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.71371537; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-19-t3 3p-me4tbuxphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.45564929; Eh |
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