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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-36-ts-rxt-yb/3r-xphos-36-ts-rxt-yb-opt 3r-xphos-36-ts-rxt-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.13822803; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-33-ts-rxt-ya/3r-xphos-33-ts-rxt-ya-opt 3r-xphos-33-ts-rxt-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83852029; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-34-ya/3r-xphos-34-ya-opt 3r-xphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.85062963; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-25-ts-t5-t6/3r-xphos-25-ts-t5-t6-orcasp 3r-xphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.24550051; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-36-ts-rxt-yb/3r-xphos-36-ts-rxt-yb-orcasp 3r-xphos-36-ts-rxt-yb-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.25085777; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-33-ts-rxt-ya/3r-xphos-33-ts-rxt-ya-orcasp 3r-xphos-33-ts-rxt-ya-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2462.99314213; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-35-ts-ya-c1/3r-xphos-35-ts-ya-c1-orcasp 3r-xphos-35-ts-ya-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2462.97755304; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-34-ya/3r-xphos-34-ya-orcasp 3r-xphos-34-ya-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.00235598; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-25-ts-t5-t6/3r-xphos-25-ts-t5-t6-opt 3r-xphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.14746358; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-23-ts-c5-c6/3r-xphos-23-ts-c5-c6-opt 3r-xphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.14111534; Eh |
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