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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3r-xphos/3r-xphos-19-t3/3r-xphos-19-t3-opt 3r-xphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2290.11778115; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-17-ts-t2-t3/3r-xphos-17-ts-t2-t3-orcasp 3r-xphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.26032442; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-20-ts-t3-t4/3r-xphos-20-ts-t3-t4-orcasp 3r-xphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2287.32016038; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-16-t2-h2o/3r-xphos-16-t2-h2o-orcasp 3r-xphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.28130677; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-18-t3-boh3/3r-xphos-18-t3-boh3-orcasp 3r-xphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.28706672; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-19-t3/3r-xphos-19-t3-orcasp 3r-xphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2287.35958251; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-12-ts-rxt-t1/3r-xphos-12-ts-rxt-t1-opt 3r-xphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83602764; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-14-ts-t1-t2/3r-xphos-14-ts-t1-t2-opt 3r-xphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83774147; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-16-t2-h2o/3r-xphos-16-t2-h2o-opt 3r-xphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.17390667; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-15-t2/3r-xphos-15-t2-opt 3r-xphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.86765857; Eh |
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