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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-07-ts-c2-c3/3u-tbumephos-07-ts-c2-c3-opt 3u-tbumephos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.73849682; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-10-ts-c3-c4/3u-tbumephos-10-ts-c3-c4-opt 3u-tbumephos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.64629518; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-06-c2-h2o/3u-tbumephos-06-c2-h2o-opt 3u-tbumephos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.75290088; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-08-c3-boh3/3u-tbumephos-08-c3-boh3-opt 3u-tbumephos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.75546700; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-09-c3/3u-tbumephos-09-c3-opt 3u-tbumephos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.69250502; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-07-ts-c2-c3/3u-tbumephos-07-ts-c2-c3-orcasp 3u-tbumephos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.50126189; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-06-c2-h2o/3u-tbumephos-06-c2-h2o-orcasp 3u-tbumephos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.51125815; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-08-c3-boh3/3u-tbumephos-08-c3-boh3-orcasp 3u-tbumephos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.50912623; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-09-c3/3u-tbumephos-09-c3-orcasp 3u-tbumephos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.56851736; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-02-ts-rxt-c1/3u-tbumephos-02-ts-rxt-c1-opt 3u-tbumephos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1997.38716302; Eh |
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