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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-16-t2-h2o/3q-ruphos-16-t2-h2o-opt 3q-ruphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.65596766; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-18-t3-boh3/3i-pad3-18-t3-boh3-opt 3i-pad3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.69728000; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-21-t4/3t-tbujohnphos-21-t4-opt 3t-tbujohnphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1782.44186904; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-03-c1/9g-pet3-03-c1-opt 9g-pet3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.49757605; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-23-ts-c5-c6/3b-potol3-23-ts-c5-c6-orcasp 3b-potol3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.73753259; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-06-c2-h2o/3l-phdavephos-06-c2-h2o-orcasp 3l-phdavephos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.14339243; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-03-c1/9c-etjohnphos-03-c1-orcasp 9c-etjohnphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.34948383; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-01-rxt/3i-pad3-01-rxt-orcasp 3i-pad3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.68026966; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne13-ts-etrxt-et1/3h-ptbu3-6cne13-ts-etrxt-et1-opt 3h_ptbu3_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.11881695; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee06-ec2-h2o/3m-cyjohnphos-6omee06-ec2-h2o-opt 3m_cyjohnphos_6omee06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2537.60259666; Eh |
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