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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-21-t4/9d-mejohnphos-21-t4-opt 9d-mejohnphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1547.05616622; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-44-ts-t3-p1/9g-pet3-44-ts-t3-p1-orcasp 9g-pet3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point; Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.29437793; -1819.29439168; Eh; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-43-t3-lig/9a-cbujohnphos-43-t3-lig-orcasp 9a-cbujohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2892.47064618; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-47-oacu-ref/3h-ptbu3-47-oacu-ref-orcasp 3h-ptbu3-47-oacu-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2792.60199321; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee12-etrxt/3m-cyjohnphos-6omee12-etrxt-orcasp 3m_cyjohnphos_6omee12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2458.52163867; 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 | /3q-ruphos/3q-ruphos-01-rxt/3q-ruphos-01-rxt-orcasp 3q-ruphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.60174275; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne04-ts-ec1-ec2/3h-ptbu3-6cne04-ts-ec1-ec2-opt 3h_ptbu3_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.10884692; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-44-ts-t3-p1/9e-pcbu3-44-ts-t3-p1-opt 9e-pcbu3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.47796457; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-02-ts-rxt-c1/3n-cymephos-02-ts-rxt-c1-opt 3n-cymephos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2151.96110936; Eh |
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