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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-00-lpdoh2/3v-tbudavephos-00-lpdoh2-orcasp 3v-tbudavephos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3058.53059081; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-24-t5/3u-tbumephos-24-t5-orcasp 3u-tbumephos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.46547818; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-99-lig/3u-tbumephos-99-lig-orcasp 3u-tbumephos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1156.09120844; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-23-ts-c5-c6/3u-tbumephos-23-ts-c5-c6-opt 3u-tbumephos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.69590888; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-20-ts-t3-t4/3u-tbumephos-20-ts-t3-t4-opt 3u-tbumephos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.64742219; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-22-c5/3u-tbumephos-22-c5-opt 3u-tbumephos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.73711426; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-21-t4/3u-tbumephos-21-t4-opt 3u-tbumephos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.67794890; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-23-ts-c5-c6/3u-tbumephos-23-ts-c5-c6-orcasp 3u-tbumephos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.43224676; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-20-ts-t3-t4/3u-tbumephos-20-ts-t3-t4-orcasp 3u-tbumephos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.52240006; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-22-c5/3u-tbumephos-22-c5-orcasp 3u-tbumephos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.49531585; Eh |
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