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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3u-tbumephos/3u-tbumephos-17-ts-t2-t3/3u-tbumephos-17-ts-t2-t3-orcasp 3u-tbumephos-17-ts-t2-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2071.46888125; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-16-t2-h2o/9b-cptjohnphos-16-t2-h2o-orcasp 9b-cptjohnphos-16-t2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2108.32121947; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-19-t3/3m-cyjohnphos-19-t3-orcasp 3m-cyjohnphos-19-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1934.77006010; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-12-ts-rxt-t1/3y-me4tbuxphos-12-ts-rxt-t1-opt 3y-me4tbuxphos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2468.16151114; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome08-c3-boh3/3m-cyjohnphos-6ome08-c3-boh3-opt 3m_cyjohnphos_6ome08_c3_boh3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2303.41307535; Eh
26-Jan-2025
/3e-pcy3/3e-pcy3-90-ts-hc1-hc2/3e-pcy3-90-ts-hc1-hc2-opt 3e-pcy3-90-ts-hc1-hc2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2194.58704005; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-04-ts-c1-c2/3s-brettphos-04-ts-c1-c2-opt 3s-brettphos-04-ts-c1-c2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2694.45948610; Eh
26-Jan-2025
/9f-pcpr3/9f-pcpr3-13-t1/9f-pcpr3-13-t1-opt 9f-pcpr3-13-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1532.50654304; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-18-t3-boh3/3y-me4tbuxphos-18-t3-boh3-orcasp 3y-me4tbuxphos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2541.56352411; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-41-p1-boh3/3t-tbujohnphos-41-p1-boh3-orcasp 3t-tbujohnphos-41-p1-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3072.93687019; Eh
Results 3111-3120 of 5927 (Search time: 0.005 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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