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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-45-p1-h2o 9d-mejohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2427.26340418; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-20-ts-t3-t4 3k-tbujohnphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1780.34478531; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-44-ts-t3-p1 9f-pcpr3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2047.07067954; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-10-ts-c3-c4 9d-mejohnphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1545.31763863; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-43-t3-lig 2g-pcy3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2752.50348307; Eh | |||
 | 6-Aug-2024 | /3i-xphos/3i-xphos-01-rxt 3i-xphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.01538065; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-27-ts-t2-xa 3p-me4tbuxphos-27-ts-t2-xa-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.18316552; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-36-ts-rxt-yb 3n-tbuxphos-36-ts-rxt-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.56445697; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-18-t3-boh3 9e-pcbu3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.53708747; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-03-c1 2h-pcy2tbu-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.43125787; Eh |
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