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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome08-c3-boh3/3m-cyjohnphos-6ome08-c3-boh3-orcasp 3m_cyjohnphos_6ome08_c3_boh3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2300.95486828; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome05-c2/3m-cyjohnphos-6ome05-c2-orcasp 3m_cyjohnphos_6ome05_c2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2224.69083398; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome04-ts-c1-c2/3m-cyjohnphos-6ome04-ts-c1-c2-opt 3m_cyjohnphos_6ome04_ts_c1_c2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2227.04896725; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome02-ts-rxt-c1/3m-cyjohnphos-6ome02-ts-rxt-c1-opt 3m_cyjohnphos_6ome02_ts_rxt_c1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2227.03911302; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne19-et3-bpinoh/3m-cyjohnphos-6cne19-et3-bpinoh-opt 3m_cyjohnphos_6cne19_et3_bpinoh
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2515.33725897; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome01-rxt/3m-cyjohnphos-6ome01-rxt-opt 3m_cyjohnphos_6ome01_rxt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2227.06767098; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome03-c1/3m-cyjohnphos-6ome03-c1-opt 3m_cyjohnphos_6ome03_c1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2227.05326896; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome02-ts-rxt-c1/3m-cyjohnphos-6ome02-ts-rxt-c1-orcasp 3m_cyjohnphos_6ome02_ts_rxt_c1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2224.61870601; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne19-et3-bpinoh/3m-cyjohnphos-6cne19-et3-bpinoh-orcasp 3m_cyjohnphos_6cne19_et3_bpinoh
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2512.57539587; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome01-rxt/3m-cyjohnphos-6ome01-rxt-orcasp 3m_cyjohnphos_6ome01_rxt
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2224.65651254; Eh
Results 5441-5450 of 5823 (Search time: 0.005 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF