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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne02-ts-ecrxt-ec1/3h-ptbu3-6cne02-ts-ecrxt-ec1-orcasp 3h_ptbu3_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.92344554; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-00-lpdoh2/3g-ptbu2cy-00-lpdoh2-orcasp 3g-ptbu2cy-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2337.93472382; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-16-t2-h2o/3q-ruphos-16-t2-h2o-orcasp 3q-ruphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.86773897; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-44-ts-t3-p1/9d-mejohnphos-44-ts-t3-p1-opt 9d-mejohnphos-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2429.63491469; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-14-ts-t1-t2/3v-tbudavephos-14-ts-t1-t2-opt 3v-tbudavephos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.86532451; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome03-c1/3t-tbujohnphos-6ome03-c1-opt 3t_tbujohnphos_6ome03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.47646201; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-20-ts-t3-t4/3u-tbumephos-20-ts-t3-t4-opt 3u-tbumephos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.64742219; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-06-c2-h2o/9h-pme3-06-c2-h2o-opt 9h-pme3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.14703746; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-22-c5/3e-pcy3-22-c5-opt 3e-pcy3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.06450240; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-07-ts-c2-c3/9f-pcpr3-07-ts-c2-c3-orcasp 9f-pcpr3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.24308345; Eh |
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