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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-04-ts-c1-c2/3v-tbudavephos-04-ts-c1-c2-orcasp 3v-tbudavephos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.53971107; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-01-rxt/3v-tbudavephos-01-rxt-orcasp 3v-tbudavephos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.57332682; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-03-c1/3v-tbudavephos-03-c1-orcasp 3v-tbudavephos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.54268638; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-05-c2/3v-tbudavephos-05-c2-orcasp 3v-tbudavephos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.61009103; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-25-ts-t5-t6/3u-tbumephos-25-ts-t5-t6-opt 3u-tbumephos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.70377409; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-00-lpdoh2/3v-tbudavephos-00-lpdoh2-opt 3v-tbudavephos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3062.06062043; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-01-rxt/3v-tbudavephos-01-rxt-opt 3v-tbudavephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.88543143; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-24-t5/3u-tbumephos-24-t5-opt 3u-tbumephos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.71272146; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-99-lig/3u-tbumephos-99-lig-opt 3u-tbumephos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1157.17293048; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-25-ts-t5-t6/3u-tbumephos-25-ts-t5-t6-orcasp 3u-tbumephos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.44671563; Eh |
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