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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-09-c3/3z-adjohnphos-09-c3-opt 3z-adjohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.13570082; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-09-c3/3r-xphos-09-c3-opt 3r-xphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2290.13313576; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome14-ts-t1-t2/3t-tbujohnphos-6ome14-ts-t1-t2-orcasp 3t_tbujohnphos_6ome14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2070.24715324; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-14-ts-t1-t2/9c-etjohnphos-14-ts-t1-t2-orcasp 9c-etjohnphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.33754213; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-41-p1-boh3/3j-iprjohnphos-41-p1-boh3-orcasp 3j-iprjohnphos-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2916.29793681; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-bpinoh2/base-reactants-bpinoh2-orcasp base-reactants-bpinoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -561.52643583; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-87-ts-c2-naphboh2-hc1/3e-pcy3-87-ts-c2-naphboh2-hc1-opt 3e-pcy3-87-ts-c2-naphboh2-hc1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2446.64451257; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-39-t2-lig/9c-etjohnphos-39-t2-lig-opt 9c-etjohnphos-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2762.32157620; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-11-c4/9c-etjohnphos-11-c4-opt 9c-etjohnphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1625.52743658; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-16-int6c-h2o/unlig-pdoh2-16-int6c-h2o-orcasp unlig-pdoh2-16-int6c-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.73944146; Eh |
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