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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-00-lpdoh2/3u-tbumephos-00-lpdoh2-opt 3u-tbumephos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2873.12131193; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-01-rxt/3u-tbumephos-01-rxt-opt 3u-tbumephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1997.41494976; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-99-lig/3t-tbujohnphos-99-lig-opt 3t-tbujohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1117.93645877; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-85-c2dim/3t-tbujohnphos-85-c2dim-orcasp 3t-tbujohnphos-85-c2dim-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3408.29134047; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-58-c2alt/3t-tbujohnphos-58-c2alt-orcasp 3t-tbujohnphos-58-c2alt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1956.06975408; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-00-lpdoh2/3u-tbumephos-00-lpdoh2-orcasp 3u-tbumephos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2869.81750362; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-99-lig/3t-tbujohnphos-99-lig-orcasp 3t-tbujohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1116.91377390; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-57-koh-ref/3t-tbujohnphos-57-koh-ref-opt 3t-tbujohnphos-57-koh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.69084481; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-54-cw-ref/3t-tbujohnphos-54-cw-ref-opt 3t-tbujohnphos-54-cw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1473.59334983; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-56-oh-ref/3t-tbujohnphos-56-oh-ref-opt 3t-tbujohnphos-56-oh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1473.02803896; Eh |
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