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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-24-t5/3r-xphos-24-t5-opt 3r-xphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.15487719; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-21-t4/3r-xphos-21-t4-opt 3r-xphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2290.11767035; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-22-c5/3r-xphos-22-c5-opt 3r-xphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.17660868; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-23-ts-c5-c6/3r-xphos-23-ts-c5-c6-orcasp 3r-xphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.23438239; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-24-t5/3r-xphos-24-t5-orcasp 3r-xphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.26018018; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-22-c5/3r-xphos-22-c5-orcasp 3r-xphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.29220099; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-21-t4/3r-xphos-21-t4-orcasp 3r-xphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2287.35655070; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-17-ts-t2-t3/3r-xphos-17-ts-t2-t3-opt 3r-xphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.14711029; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-20-ts-t3-t4/3r-xphos-20-ts-t3-t4-opt 3r-xphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2290.08854677; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-18-t3-boh3/3r-xphos-18-t3-boh3-opt 3r-xphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.17979363; Eh |
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