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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-20-ts-t3-t4/3v-tbudavephos-20-ts-t3-t4-opt 3v-tbudavephos-20-ts-t3-t4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1916.11859723; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-22-c5/3v-tbudavephos-22-c5-opt 3v-tbudavephos-22-c5-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2168.20657746; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-21-t4/3v-tbudavephos-21-t4-opt 3v-tbudavephos-21-t4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1916.14970671; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-23-ts-c5-c6/3v-tbudavephos-23-ts-c5-c6-orcasp 3v-tbudavephos-23-ts-c5-c6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2165.79216954; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-20-ts-t3-t4/3v-tbudavephos-20-ts-t3-t4-orcasp 3v-tbudavephos-20-ts-t3-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1913.87894414; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-22-c5/3v-tbudavephos-22-c5-orcasp 3v-tbudavephos-22-c5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2165.84662757; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-21-t4/3v-tbudavephos-21-t4-orcasp 3v-tbudavephos-21-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1913.91970619; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-19-t3/3v-tbudavephos-19-t3-orcasp 3v-tbudavephos-19-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1913.91775655; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-17-ts-t2-t3/3v-tbudavephos-17-ts-t2-t3-opt 3v-tbudavephos-17-ts-t2-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2168.17856349; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-16-t2-h2o/3v-tbudavephos-16-t2-h2o-opt 3v-tbudavephos-16-t2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2168.20196874; Eh
Results 3661-3670 of 5215 (Search time: 0.005 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF