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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9h-pme3/9h-pme3-13-t1/9h-pme3-13-t1-opt 9h-pme3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.79579589; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-12-ts-rxt-t1/9h-pme3-12-ts-rxt-t1-orcasp 9h-pme3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.51594045; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-14-ts-t1-t2/9h-pme3-14-ts-t1-t2-orcasp 9h-pme3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.51102881; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-13-t1/9h-pme3-13-t1-orcasp 9h-pme3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.52764686; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-11-c4/9h-pme3-11-c4-orcasp 9h-pme3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1123.86679219; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-15-t2/9h-pme3-15-t2-orcasp 9h-pme3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.54315098; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-10-ts-c3-c4/9h-pme3-10-ts-c3-c4-opt 9h-pme3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.04223455; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-07-ts-c2-c3/9h-pme3-07-ts-c2-c3-opt 9h-pme3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.14294308; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-08-c3-boh3/9h-pme3-08-c3-boh3-opt 9h-pme3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.15574701; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-11-c4/9h-pme3-11-c4-opt 9h-pme3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.06978728; Eh |
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