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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-23-ts-c5-c6/3h-ptbu3-23-ts-c5-c6-opt 3h-ptbu3-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.14977763; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee05-ec2/3m-cyjohnphos-6omee05-ec2-opt 3m_cyjohnphos_6omee05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2461.29949207; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-43-t3-lig/9g-pet3-43-t3-lig-opt 9g-pet3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.04903613; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-13-t1/3v-tbudavephos-13-t1-opt 3v-tbudavephos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.88286875; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome12-ts-rxt-t1/3m-cyjohnphos-6ome12-ts-rxt-t1-orcasp 3m_cyjohnphos_6ome12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.63311402; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn20-ts-t3-t4/3m-cyjohnphos-6cn20-ts-t3-t4-orcasp 3m_cyjohnphos_6cn20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2026.73223779; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-05-c2/3r-xphos-05-c2-orcasp 3r-xphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.05076227; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-18-t3-boh3/3t-tbujohnphos-18-t3-boh3-opt 3t-tbujohnphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.49174556; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-23-ts-c5-c6/3a-pph3-23-ts-c5-c6-opt 3a-pph3-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.22406167; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-03-c1/3o-davephos-03-c1-opt 3o-davephos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.44663114; Eh |
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