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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-10-ts-c3-c4/3g-ptbu2cy-10-ts-c3-c4-opt 3g-ptbu2cy-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.39505470; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-29-int7t/unlig-pdoh2-29-int7t-opt unlig-pdoh2-29-int7t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.31221427; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-04-ts-c1-c2/3aa-adbrettphos-04-ts-c1-c2-orcasp 3aa-adbrettphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.09317014; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-14-ts-t1-t2/3s-brettphos-14-ts-t1-t2-orcasp 3s-brettphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.43029015; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-20-ts-t3-t4/3o-davephos-20-ts-t3-t4-orcasp 3o-davephos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2068.25589501; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-19-t3/3g-ptbu2cy-19-t3-orcasp 3g-ptbu2cy-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.61558362; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-99-lig/3u-tbumephos-99-lig-orcasp 3u-tbumephos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1156.09120844; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee02-ts-ecrxt-ec1/3t-tbujohnphos-6omee02-ts-ecrxt-ec1-opt 3t_tbujohnphos_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.65457412; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne16-et2/3t-tbujohnphos-6cne16-et2-opt 3t_tbujohnphos_6cne16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.45449999; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne03-ec1/3h-ptbu3-6cne03-ec1-opt 3h_ptbu3_6cne03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.11828312; Eh |
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